| Molecular Formula | C29H31N7O4S |
| Canonicalized Compound | 1 |
| Compound Complexity | 970 |
| Hydrogen Bond Acceptor Count | 7 |
| Hydrogen Bond Donor Count | 3 |
| Rotatable Bond Count | 8 |
| Allowed IUPAC Name | 4-[[4-cyclohexyl-N-[(3-methylsulfonylphenyl)carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide |
| CAS-like Style IUPAC Name | 4-[(4-cyclohexyl-N-[(3-methylsulfonylanilino)-oxomethyl]anilino)methyl]-N-(2H-tetrazol-5-yl)benzamide |
| Markup IUPAC Name | 4-[[4-cyclohexyl-<I>N</I>-[(3-methylsulfonylphenyl)carbamoyl]anilino]methyl]-<I>N</I>-(2<I>H</I>-tetrazol-5-yl)benzamide |
| Preferred IUPAC Name | 4-[[4-cyclohexyl-N-[(3-methylsulfonylphenyl)carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide |
| Systematic IUPAC Name | 4-[[(4-cyclohexylphenyl)-[(3-methylsulfonylphenyl)carbamoyl]amino]methyl]-N-(2H-1,2,3,4-tetrazol-5-yl)benzamide |
| Traditional IUPAC Name | 4-[[4-cyclohexyl-N-[(3-mesylphenyl)carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide |
| Standard InChI | InChI=1S/C29H31N7O4S/c1-41(39,40)26-9-5-8-24(18-26)30-29(38)36(25-16-14-22(15-17-25)21-6-3-2-4-7-21)19-20-10-12-23(13-11-20)27(37)31-28-32-34-35-33-28/h5,8-18,21H,2-4,6-7,19H2,1H3,(H,30,38)(H2,31,32,33,34,35,37) |
| Standard InChIKey | PPTKULJUDJWTSA-UHFFFAOYSA-N |
| XLogP3-AA Log P | 4.7 |
| Exact Mass | 573.21582367 |
| Molecular Weight | 573.7 |
| Canonical SMILES | CS(=O)(=O)C1=CC=CC(=C1)NC(=O)N(CC2=CC=C(C=C2)C(=O)NC3=NNN=N3)C4=CC=C(C=C4)C5CCCCC5 |
| Isomeric SMILES | CS(=O)(=O)C1=CC=CC(=C1)NC(=O)N(CC2=CC=C(C=C2)C(=O)NC3=NNN=N3)C4=CC=C(C=C4)C5CCCCC5 |
| Polar Surface Area Topological | 158 |
| MonoIsotopic Weight | 573.21582367 |
| Chemical Structure |  |
| Class | Specialty Materials |
