2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-methylpropanamide

C26H28ClN3O5S — CID 132623723

IUPAC2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-methylpropanamide
SMILESCNC(=O)C(C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C26H28ClN3O5S/c1-19(26(32)28-2)29(17-20-8-7-9-21(27)16-20)25(31)18-30(22-12-14-23(35-3)15-13-22)36(33,34)24-10-5-4-6-11-24/h4-16,19H,17-18H2,1-3H3,(H,28,32)
InChIKeyWWQCIZBFQGKJQW-UHFFFAOYSA-N
MW530.05 g/mol
LogP3.71
Rot. Bonds10

About 2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-methylpropanamide

2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-methylpropanamide (PubChem CID 132623723) has the molecular formula C26H28ClN3O5S and a molecular weight of 530.05 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-methylpropanamide.

Molecular Properties

Compound Name2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-methylpropanamide
PubChem CID132623723
Molecular FormulaC26H28ClN3O5S
Molecular Weight530.05 g/mol
Exact Mass529.14
IUPAC Name2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-methylpropanamide
SMILESCNC(=O)C(C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C26H28ClN3O5S/c1-19(26(32)28-2)29(17-20-8-7-9-21(27)16-20)25(31)18-30(22-12-14-23(35-3)15-13-22)36(33,34)24-10-5-4-6-11-24/h4-16,19H,17-18H2,1-3H3,(H,28,32)
InChIKeyWWQCIZBFQGKJQW-UHFFFAOYSA-N
XLogP3.71
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.05
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[(3-chlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-methylpropanamide
CID 100613852
(2S)-2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-methylpropanamide
CID 100618037
(2R)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-methylpropanamide
CID 100609992
(2S)-2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 125111993
2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-methylpropanamide
CID 132690371
(2S)-2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-methylpropanamide
CID 100613964
(2R)-2-[(3-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]amino]-N-methylpropanamide
CID 100614123
2-[[2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-methylpropanamide
CID 132628550
2-[(3-chlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-N-methylpropanamide
CID 132636699
2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-methylpropanamide
CID 132690347
(2S)-2-[(3-chlorophenyl)methyl-[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-N-methylpropanamide
CID 100613573
2-[[2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-methylpropanamide
CID 132627296

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-methylpropanamide?
The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-methylpropanamide (CID 132623723) is 2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-methylpropanamide.
What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-methylpropanamide?
The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-methylpropanamide is CNC(=O)C(C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-methylpropanamide?
The InChIKey is WWQCIZBFQGKJQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN3O5S/c1-19(26(32)28-2)29(17-20-8-7-9-21(27)16-20)25(31)18-30(22-12-14-23(35-3)15-13-22)36(33,34)24-10-5-4-6-11-24/h4-16,19H,17-18H2,1-3H3,(H,28,32).
What are the key properties of 2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-methylpropanamide?
2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-methylpropanamide has a molecular weight of 530.05 g/mol, XLogP of 3.71, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-methylpropanamide is sourced from PubChem (CID 132623723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).