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

C26H28ClN3O4S — CID 132682021

IUPAC2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-methylpropanamide
SMILESCNC(=O)C(C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C26H28ClN3O4S/c1-19-9-15-23(16-10-19)30(35(33,34)24-7-5-4-6-8-24)18-25(31)29(20(2)26(32)28-3)17-21-11-13-22(27)14-12-21/h4-16,20H,17-18H2,1-3H3,(H,28,32)
InChIKeyVWOQXAQWTXURMF-UHFFFAOYSA-N
MW514.05 g/mol
LogP4.01
Rot. Bonds9

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

2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-methylpropanamide (PubChem CID 132682021) has the molecular formula C26H28ClN3O4S and a molecular weight of 514.05 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-methylpropanamide.

Molecular Properties

Compound Name2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-methylpropanamide
PubChem CID132682021
Molecular FormulaC26H28ClN3O4S
Molecular Weight514.05 g/mol
Exact Mass513.15
IUPAC Name2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-methylpropanamide
SMILESCNC(=O)C(C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C26H28ClN3O4S/c1-19-9-15-23(16-10-19)30(35(33,34)24-7-5-4-6-8-24)18-25(31)29(20(2)26(32)28-3)17-21-11-13-22(27)14-12-21/h4-16,20H,17-18H2,1-3H3,(H,28,32)
InChIKeyVWOQXAQWTXURMF-UHFFFAOYSA-N
XLogP4.01
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.05
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-chlorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-methylpropanamide
CID 132684937
(2R)-2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 125066833
2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-methylpropanamide
CID 132679608
2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-methylpropanamide
CID 132679613
2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-methylpropanamide
CID 132687057
(2S)-2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 125072216
2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-methylpropanamide
CID 132681420
2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 132633715
2-[[2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-methylpropanamide
CID 132688344
(2S)-2-[benzyl-[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methylpropanamide
CID 100563062
(2R)-2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 125062699
(2R)-2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 125050585

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-methylpropanamide?
The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-methylpropanamide (CID 132682021) is 2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-methylpropanamide.
What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-methylpropanamide?
The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-methylpropanamide is CNC(=O)C(C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-methylpropanamide?
The InChIKey is VWOQXAQWTXURMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN3O4S/c1-19-9-15-23(16-10-19)30(35(33,34)24-7-5-4-6-8-24)18-25(31)29(20(2)26(32)28-3)17-21-11-13-22(27)14-12-21/h4-16,20H,17-18H2,1-3H3,(H,28,32).
What are the key properties of 2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-methylpropanamide?
2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-methylpropanamide has a molecular weight of 514.05 g/mol, XLogP of 4.01, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-methylpropanamide is sourced from PubChem (CID 132682021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).