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

C33H34ClN3O6S — CID 132641650

IUPAC2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
SMILESCNC(=O)C(Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(OC)c(OC)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C33H34ClN3O6S/c1-35-33(39)29(20-24-12-6-4-7-13-24)36(22-25-14-10-11-17-28(25)34)32(38)23-37(44(40,41)27-15-8-5-9-16-27)26-18-19-30(42-2)31(21-26)43-3/h4-19,21,29H,20,22-23H2,1-3H3,(H,35,39)
InChIKeyCPTBLZBRXNYPBH-UHFFFAOYSA-N
MW636.17 g/mol
LogP4.94
Rot. Bonds13

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

2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide (PubChem CID 132641650) has the molecular formula C33H34ClN3O6S and a molecular weight of 636.17 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide.

Molecular Properties

Compound Name2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
PubChem CID132641650
Molecular FormulaC33H34ClN3O6S
Molecular Weight636.17 g/mol
Exact Mass635.19
IUPAC Name2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
SMILESCNC(=O)C(Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(OC)c(OC)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C33H34ClN3O6S/c1-35-33(39)29(20-24-12-6-4-7-13-24)36(22-25-14-10-11-17-28(25)34)32(38)23-37(44(40,41)27-15-8-5-9-16-27)26-18-19-30(42-2)31(21-26)43-3/h4-19,21,29H,20,22-23H2,1-3H3,(H,35,39)
InChIKeyCPTBLZBRXNYPBH-UHFFFAOYSA-N
XLogP4.94
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500636.17
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133192384
2-[[2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 132645378
2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-methylpropanamide
CID 132689731
2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 132645714
2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 132640933
2-[[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 132642260
2-[[2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 132640443
(2S)-2-[(2-chlorophenyl)methyl-[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 100693769
2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 133258379
(2S)-2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 100695436
(2R)-2-[(2-chlorophenyl)methyl-[2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 100694016
(2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 125082364

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide?
The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide (CID 132641650) is 2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide.
What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide?
The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide is CNC(=O)C(Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(OC)c(OC)c1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide?
The InChIKey is CPTBLZBRXNYPBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34ClN3O6S/c1-35-33(39)29(20-24-12-6-4-7-13-24)36(22-25-14-10-11-17-28(25)34)32(38)23-37(44(40,41)27-15-8-5-9-16-27)26-18-19-30(42-2)31(21-26)43-3/h4-19,21,29H,20,22-23H2,1-3H3,(H,35,39).
What are the key properties of 2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide?
2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide has a molecular weight of 636.17 g/mol, XLogP of 4.94, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide is sourced from PubChem (CID 132641650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).