2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-methylpropanamide

C28H31Cl2N3O7S — CID 132697195

IUPAC2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-methylpropanamide
SMILESCNC(=O)C(C)N(Cc1ccccc1Cl)C(=O)CN(c1cc(Cl)ccc1OC)S(=O)(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C28H31Cl2N3O7S/c1-18(28(35)31-2)32(16-19-8-6-7-9-22(19)30)27(34)17-33(23-14-20(29)10-12-24(23)38-3)41(36,37)21-11-13-25(39-4)26(15-21)40-5/h6-15,18H,16-17H2,1-5H3,(H,31,35)
InChIKeyQXUBROHGLSNICQ-UHFFFAOYSA-N
MW624.54 g/mol
LogP4.38
Rot. Bonds12

About 2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-methylpropanamide

2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-methylpropanamide (PubChem CID 132697195) has the molecular formula C28H31Cl2N3O7S and a molecular weight of 624.54 g/mol. Its IUPAC name is 2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-methylpropanamide.

Molecular Properties

Compound Name2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-methylpropanamide
PubChem CID132697195
Molecular FormulaC28H31Cl2N3O7S
Molecular Weight624.54 g/mol
Exact Mass623.13
IUPAC Name2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-methylpropanamide
SMILESCNC(=O)C(C)N(Cc1ccccc1Cl)C(=O)CN(c1cc(Cl)ccc1OC)S(=O)(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C28H31Cl2N3O7S/c1-18(28(35)31-2)32(16-19-8-6-7-9-22(19)30)27(34)17-33(23-14-20(29)10-12-24(23)38-3)41(36,37)21-11-13-25(39-4)26(15-21)40-5/h6-15,18H,16-17H2,1-5H3,(H,31,35)
InChIKeyQXUBROHGLSNICQ-UHFFFAOYSA-N
XLogP4.38
TPSA114.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.54
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100672553
2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-ethylpropanamide
CID 132697909
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-[(2-chlorophenyl)methyl]amino]propanamide
CID 100553567
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-[(2-chlorophenyl)methyl]amino]propanamide
CID 100553557
2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132646671
(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-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 125045309
2-[(2-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-methylpropanamide
CID 132691988
2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132697684
2-[[2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-methylpropanamide
CID 132689729
(2S)-2-[[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-methylpropanamide
CID 100624948
(2R)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 125079809

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-methylpropanamide?
The IUPAC name of 2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-methylpropanamide (CID 132697195) is 2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-methylpropanamide.
What is the SMILES notation for 2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-methylpropanamide?
The canonical SMILES for 2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-methylpropanamide is CNC(=O)C(C)N(Cc1ccccc1Cl)C(=O)CN(c1cc(Cl)ccc1OC)S(=O)(=O)c1ccc(OC)c(OC)c1.
What is the InChIKey of 2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-methylpropanamide?
The InChIKey is QXUBROHGLSNICQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31Cl2N3O7S/c1-18(28(35)31-2)32(16-19-8-6-7-9-22(19)30)27(34)17-33(23-14-20(29)10-12-24(23)38-3)41(36,37)21-11-13-25(39-4)26(15-21)40-5/h6-15,18H,16-17H2,1-5H3,(H,31,35).
What are the key properties of 2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-methylpropanamide?
2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-methylpropanamide has a molecular weight of 624.54 g/mol, XLogP of 4.38, 12 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]-[(2-chlorophenyl)methyl]amino]-N-methylpropanamide is sourced from PubChem (CID 132697195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).