2-[benzyl-[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]amino]-3-phenyl-N-propylpropanamide

C36H40ClN3O7S — CID 132646789

IUPAC2-[benzyl-[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]amino]-3-phenyl-N-propylpropanamide
SMILESCCCNC(=O)C(Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1cc(Cl)ccc1OC)S(=O)(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C36H40ClN3O7S/c1-5-20-38-36(42)31(21-26-12-8-6-9-13-26)39(24-27-14-10-7-11-15-27)35(41)25-40(30-22-28(37)16-18-32(30)45-2)48(43,44)29-17-19-33(46-3)34(23-29)47-4/h6-19,22-23,31H,5,20-21,24-25H2,1-4H3,(H,38,42)
InChIKeyKKBLTSDGUCHOIP-UHFFFAOYSA-N
MW694.25 g/mol
LogP5.73
Rot. Bonds16

About 2-[benzyl-[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]amino]-3-phenyl-N-propylpropanamide

2-[benzyl-[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]amino]-3-phenyl-N-propylpropanamide (PubChem CID 132646789) has the molecular formula C36H40ClN3O7S and a molecular weight of 694.25 g/mol. Its IUPAC name is 2-[benzyl-[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]amino]-3-phenyl-N-propylpropanamide.

Molecular Properties

Compound Name2-[benzyl-[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]amino]-3-phenyl-N-propylpropanamide
PubChem CID132646789
Molecular FormulaC36H40ClN3O7S
Molecular Weight694.25 g/mol
Exact Mass693.23
IUPAC Name2-[benzyl-[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]amino]-3-phenyl-N-propylpropanamide
SMILESCCCNC(=O)C(Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1cc(Cl)ccc1OC)S(=O)(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C36H40ClN3O7S/c1-5-20-38-36(42)31(21-26-12-8-6-9-13-26)39(24-27-14-10-7-11-15-27)35(41)25-40(30-22-28(37)16-18-32(30)45-2)48(43,44)29-17-19-33(46-3)34(23-29)47-4/h6-19,22-23,31H,5,20-21,24-25H2,1-4H3,(H,38,42)
InChIKeyKKBLTSDGUCHOIP-UHFFFAOYSA-N
XLogP5.73
TPSA114.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.25
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[benzyl-[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]amino]-3-phenyl-N-propylpropanamide 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
2-[benzyl-[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide
CID 132643210
2-[[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 132644620
(2R)-2-[(4-bromophenyl)methyl-[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100675455
2-[(4-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide
CID 132644804
(2S)-N-butyl-2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 100684340
2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133233333
2-[(4-bromophenyl)methyl-[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide
CID 132647541
2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-ethyl-3-phenylpropanamide
CID 132646783
2-[[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 132644619
(2S)-2-[benzyl-[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100580932
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-3-phenylpropanamide
CID 125099719

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]amino]-3-phenyl-N-propylpropanamide?
The IUPAC name of 2-[benzyl-[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]amino]-3-phenyl-N-propylpropanamide (CID 132646789) is 2-[benzyl-[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]amino]-3-phenyl-N-propylpropanamide.
What is the SMILES notation for 2-[benzyl-[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]amino]-3-phenyl-N-propylpropanamide?
The canonical SMILES for 2-[benzyl-[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]amino]-3-phenyl-N-propylpropanamide is CCCNC(=O)C(Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1cc(Cl)ccc1OC)S(=O)(=O)c1ccc(OC)c(OC)c1.
What is the InChIKey of 2-[benzyl-[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]amino]-3-phenyl-N-propylpropanamide?
The InChIKey is KKBLTSDGUCHOIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40ClN3O7S/c1-5-20-38-36(42)31(21-26-12-8-6-9-13-26)39(24-27-14-10-7-11-15-27)35(41)25-40(30-22-28(37)16-18-32(30)45-2)48(43,44)29-17-19-33(46-3)34(23-29)47-4/h6-19,22-23,31H,5,20-21,24-25H2,1-4H3,(H,38,42).
What are the key properties of 2-[benzyl-[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]amino]-3-phenyl-N-propylpropanamide?
2-[benzyl-[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]amino]-3-phenyl-N-propylpropanamide has a molecular weight of 694.25 g/mol, XLogP of 5.73, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]amino]-3-phenyl-N-propylpropanamide is sourced from PubChem (CID 132646789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).