2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide

C38H44ClN3O7S — CID 133233333

IUPAC2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(C)cc2)C(Cc2ccccc2)C(=O)NCC(C)C)c2cc(Cl)ccc2OC)cc1OC
InChIInChI=1S/C38H44ClN3O7S/c1-26(2)23-40-38(44)33(20-28-10-8-7-9-11-28)41(24-29-14-12-27(3)13-15-29)37(43)25-42(32-21-30(39)16-18-34(32)47-4)50(45,46)31-17-19-35(48-5)36(22-31)49-6/h7-19,21-22,26,33H,20,23-25H2,1-6H3,(H,40,44)
InChIKeyMXSDWZGPRFFKCU-UHFFFAOYSA-N
MW722.30 g/mol
LogP6.28
Rot. Bonds16

About 2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide

2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide (PubChem CID 133233333) has the molecular formula C38H44ClN3O7S and a molecular weight of 722.30 g/mol. Its IUPAC name is 2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide.

Molecular Properties

Compound Name2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
PubChem CID133233333
Molecular FormulaC38H44ClN3O7S
Molecular Weight722.30 g/mol
Exact Mass721.26
IUPAC Name2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(C)cc2)C(Cc2ccccc2)C(=O)NCC(C)C)c2cc(Cl)ccc2OC)cc1OC
InChIInChI=1S/C38H44ClN3O7S/c1-26(2)23-40-38(44)33(20-28-10-8-7-9-11-28)41(24-29-14-12-27(3)13-15-29)37(43)25-42(32-21-30(39)16-18-34(32)47-4)50(45,46)31-17-19-35(48-5)36(22-31)49-6/h7-19,21-22,26,33H,20,23-25H2,1-6H3,(H,40,44)
InChIKeyMXSDWZGPRFFKCU-UHFFFAOYSA-N
XLogP6.28
TPSA114.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.30
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)-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

2-[benzyl-[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133212055
(2R)-2-[[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 125088436
2-[(4-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133172031
(2R)-2-[[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 125088422
(2R)-2-[[2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 125074496
(2R)-N-tert-butyl-2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 125106800
2-[[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 132644620
2-[benzyl-[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]amino]-3-phenyl-N-propylpropanamide
CID 132646789
2-[benzyl-[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide
CID 132643210
2-[(4-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133172070
(2S)-2-[[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100502584
(2S)-2-[[2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]acetyl]-benzylamino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 100737786

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?
The IUPAC name of 2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide (CID 133233333) is 2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide.
What is the SMILES notation for 2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?
The canonical SMILES for 2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide is COc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(C)cc2)C(Cc2ccccc2)C(=O)NCC(C)C)c2cc(Cl)ccc2OC)cc1OC.
What is the InChIKey of 2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?
The InChIKey is MXSDWZGPRFFKCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H44ClN3O7S/c1-26(2)23-40-38(44)33(20-28-10-8-7-9-11-28)41(24-29-14-12-27(3)13-15-29)37(43)25-42(32-21-30(39)16-18-34(32)47-4)50(45,46)31-17-19-35(48-5)36(22-31)49-6/h7-19,21-22,26,33H,20,23-25H2,1-6H3,(H,40,44).
What are the key properties of 2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?
2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide has a molecular weight of 722.30 g/mol, XLogP of 6.28, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide is sourced from PubChem (CID 133233333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).