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

C36H39Cl2N3O4S — CID 133193361

IUPAC2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
SMILESCc1cccc(N(CC(=O)N(Cc2ccc(Cl)cc2Cl)C(Cc2ccccc2)C(=O)NC(C)(C)C)S(=O)(=O)c2ccccc2)c1C
InChIInChI=1S/C36H39Cl2N3O4S/c1-25-13-12-18-32(26(25)2)41(46(44,45)30-16-10-7-11-17-30)24-34(42)40(23-28-19-20-29(37)22-31(28)38)33(35(43)39-36(3,4)5)21-27-14-8-6-9-15-27/h6-20,22,33H,21,23-24H2,1-5H3,(H,39,43)
InChIKeyRQJKAWMRZVETJQ-UHFFFAOYSA-N
MW680.70 g/mol
LogP7.36
Rot. Bonds11

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

2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide (PubChem CID 133193361) has the molecular formula C36H39Cl2N3O4S and a molecular weight of 680.70 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide.

Molecular Properties

Compound Name2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
PubChem CID133193361
Molecular FormulaC36H39Cl2N3O4S
Molecular Weight680.70 g/mol
Exact Mass679.20
IUPAC Name2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
SMILESCc1cccc(N(CC(=O)N(Cc2ccc(Cl)cc2Cl)C(Cc2ccccc2)C(=O)NC(C)(C)C)S(=O)(=O)c2ccccc2)c1C
InChIInChI=1S/C36H39Cl2N3O4S/c1-25-13-12-18-32(26(25)2)41(46(44,45)30-16-10-7-11-17-30)24-34(42)40(23-28-19-20-29(37)22-31(28)38)33(35(43)39-36(3,4)5)21-27-14-8-6-9-15-27/h6-20,22,33H,21,23-24H2,1-5H3,(H,39,43)
InChIKeyRQJKAWMRZVETJQ-UHFFFAOYSA-N
XLogP7.36
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.70
LogP ≤ 57.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(2,4-dichlorophenyl)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)-N-tert-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 125103201
2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-tert-butylbutanamide
CID 132753718
2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 132642057
(2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 125108985
2-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 133146802
2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 133147005
2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133253633
N-tert-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 133193257
(2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 125084452
2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 133193243
N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)acetyl]amino]-3-phenylpropanamide
CID 133147956
(2R)-N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)acetyl]amino]-3-phenylpropanamide
CID 125105481

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide?
The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide (CID 133193361) is 2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide.
What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide?
The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide is Cc1cccc(N(CC(=O)N(Cc2ccc(Cl)cc2Cl)C(Cc2ccccc2)C(=O)NC(C)(C)C)S(=O)(=O)c2ccccc2)c1C.
What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide?
The InChIKey is RQJKAWMRZVETJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39Cl2N3O4S/c1-25-13-12-18-32(26(25)2)41(46(44,45)30-16-10-7-11-17-30)24-34(42)40(23-28-19-20-29(37)22-31(28)38)33(35(43)39-36(3,4)5)21-27-14-8-6-9-15-27/h6-20,22,33H,21,23-24H2,1-5H3,(H,39,43).
What are the key properties of 2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide?
2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide has a molecular weight of 680.70 g/mol, XLogP of 7.36, 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)-2,3-dimethylanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide is sourced from PubChem (CID 133193361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).