2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide

C36H40ClN3O4S — CID 133148110

IUPAC2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
SMILESCc1ccc(N(CC(=O)N(Cc2cccc(Cl)c2)C(Cc2ccccc2)C(=O)NC(C)(C)C)S(=O)(=O)c2ccccc2)cc1C
InChIInChI=1S/C36H40ClN3O4S/c1-26-19-20-31(21-27(26)2)40(45(43,44)32-17-10-7-11-18-32)25-34(41)39(24-29-15-12-16-30(37)22-29)33(35(42)38-36(3,4)5)23-28-13-8-6-9-14-28/h6-22,33H,23-25H2,1-5H3,(H,38,42)
InChIKeySGKWACLFTSOGMN-UHFFFAOYSA-N
MW646.25 g/mol
LogP6.71
Rot. Bonds11

About 2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide

2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide (PubChem CID 133148110) has the molecular formula C36H40ClN3O4S and a molecular weight of 646.25 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide.

Molecular Properties

Compound Name2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
PubChem CID133148110
Molecular FormulaC36H40ClN3O4S
Molecular Weight646.25 g/mol
Exact Mass645.24
IUPAC Name2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
SMILESCc1ccc(N(CC(=O)N(Cc2cccc(Cl)c2)C(Cc2ccccc2)C(=O)NC(C)(C)C)S(=O)(=O)c2ccccc2)cc1C
InChIInChI=1S/C36H40ClN3O4S/c1-26-19-20-31(21-27(26)2)40(45(43,44)32-17-10-7-11-18-32)25-34(41)39(24-29-15-12-16-30(37)22-29)33(35(42)38-36(3,4)5)23-28-13-8-6-9-14-28/h6-22,33H,23-25H2,1-5H3,(H,38,42)
InChIKeySGKWACLFTSOGMN-UHFFFAOYSA-N
XLogP6.71
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.25
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 125090918
N-tert-butyl-2-[[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-3-phenylpropanamide
CID 133148180
2-[[2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 133148295
(2R)-N-tert-butyl-2-[[2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-3-phenylpropanamide
CID 125092910
(2R)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 125105049
(2R)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 125064414
(2R)-N-tert-butyl-2-[[2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 125112977
N-tert-butyl-2-[(3-chlorophenyl)methyl-[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 133148171
(2R)-N-tert-butyl-2-[(3-chlorophenyl)methyl-[2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 125092935
N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 133193936
(2R)-2-[[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 125084582
(2S)-2-[(3-chlorophenyl)methyl-[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 100702271

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide?
The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide (CID 133148110) is 2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide.
What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide?
The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide is Cc1ccc(N(CC(=O)N(Cc2cccc(Cl)c2)C(Cc2ccccc2)C(=O)NC(C)(C)C)S(=O)(=O)c2ccccc2)cc1C.
What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide?
The InChIKey is SGKWACLFTSOGMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40ClN3O4S/c1-26-19-20-31(21-27(26)2)40(45(43,44)32-17-10-7-11-18-32)25-34(41)39(24-29-15-12-16-30(37)22-29)33(35(42)38-36(3,4)5)23-28-13-8-6-9-14-28/h6-22,33H,23-25H2,1-5H3,(H,38,42).
What are the key properties of 2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide?
2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide has a molecular weight of 646.25 g/mol, XLogP of 6.71, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide is sourced from PubChem (CID 133148110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).