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

C28H32ClN3O6S — CID 132691988

IUPAC2-[(2-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-methylpropanamide
SMILESCNC(=O)C(C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C28H32ClN3O6S/c1-19-10-12-22(13-11-19)32(39(35,36)23-14-15-25(37-4)26(16-23)38-5)18-27(33)31(20(2)28(34)30-3)17-21-8-6-7-9-24(21)29/h6-16,20H,17-18H2,1-5H3,(H,30,34)
InChIKeyHMMHSZARPRUNSN-UHFFFAOYSA-N
MW574.10 g/mol
LogP4.02
Rot. Bonds11

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

2-[(2-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-methylpropanamide (PubChem CID 132691988) has the molecular formula C28H32ClN3O6S and a molecular weight of 574.10 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-methylpropanamide.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-methylpropanamide
PubChem CID132691988
Molecular FormulaC28H32ClN3O6S
Molecular Weight574.10 g/mol
Exact Mass573.17
IUPAC Name2-[(2-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-methylpropanamide
SMILESCNC(=O)C(C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C28H32ClN3O6S/c1-19-10-12-22(13-11-19)32(39(35,36)23-14-15-25(37-4)26(16-23)38-5)18-27(33)31(20(2)28(34)30-3)17-21-8-6-7-9-24(21)29/h6-16,20H,17-18H2,1-5H3,(H,30,34)
InChIKeyHMMHSZARPRUNSN-UHFFFAOYSA-N
XLogP4.02
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.10
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]propanamide
CID 100553518
(2S)-2-[benzyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-methylpropanamide
CID 100564184
2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-methylpropanamide
CID 132689731
(2S)-2-[[2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100673511
2-[(2-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 132693859
(2S)-2-[(2-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 100673184
(2R)-2-[(2-chlorophenyl)methyl-[2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 125082939
2-[(2-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 132696653
2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-methylpropanamide
CID 132697195
2-[(2-chlorophenyl)methyl-[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methylpropanamide
CID 132687029
2-[[2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 132756097
(2S)-N-[(2S)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]butanamide
CID 125070410

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-methylpropanamide?
The IUPAC name of 2-[(2-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-methylpropanamide (CID 132691988) is 2-[(2-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-methylpropanamide.
What is the SMILES notation for 2-[(2-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-methylpropanamide?
The canonical SMILES for 2-[(2-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-methylpropanamide is CNC(=O)C(C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1.
What is the InChIKey of 2-[(2-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-methylpropanamide?
The InChIKey is HMMHSZARPRUNSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClN3O6S/c1-19-10-12-22(13-11-19)32(39(35,36)23-14-15-25(37-4)26(16-23)38-5)18-27(33)31(20(2)28(34)30-3)17-21-8-6-7-9-24(21)29/h6-16,20H,17-18H2,1-5H3,(H,30,34).
What are the key properties of 2-[(2-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-methylpropanamide?
2-[(2-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-methylpropanamide has a molecular weight of 574.10 g/mol, XLogP of 4.02, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-methylpropanamide is sourced from PubChem (CID 132691988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).