2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]amino]-N-(2-methylpropyl)benzamide

C27H30ClN3O5S — CID 126181164

IUPAC2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]amino]-N-(2-methylpropyl)benzamide
SMILESCCOc1ccccc1N(CC(=O)Nc1ccccc1C(=O)NCC(C)C)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C27H30ClN3O5S/c1-4-36-25-12-8-7-11-24(25)31(37(34,35)21-15-13-20(28)14-16-21)18-26(32)30-23-10-6-5-9-22(23)27(33)29-17-19(2)3/h5-16,19H,4,17-18H2,1-3H3,(H,29,33)(H,30,32)
InChIKeyVCMROOUKGXTTQD-UHFFFAOYSA-N
MW544.07 g/mol
LogP4.96
Rot. Bonds11

About 2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]amino]-N-(2-methylpropyl)benzamide

2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]amino]-N-(2-methylpropyl)benzamide (PubChem CID 126181164) has the molecular formula C27H30ClN3O5S and a molecular weight of 544.07 g/mol. Its IUPAC name is 2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]amino]-N-(2-methylpropyl)benzamide.

Molecular Properties

Compound Name2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]amino]-N-(2-methylpropyl)benzamide
PubChem CID126181164
Molecular FormulaC27H30ClN3O5S
Molecular Weight544.07 g/mol
Exact Mass543.16
IUPAC Name2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]amino]-N-(2-methylpropyl)benzamide
SMILESCCOc1ccccc1N(CC(=O)Nc1ccccc1C(=O)NCC(C)C)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C27H30ClN3O5S/c1-4-36-25-12-8-7-11-24(25)31(37(34,35)21-15-13-20(28)14-16-21)18-26(32)30-23-10-6-5-9-22(23)27(33)29-17-19(2)3/h5-16,19H,4,17-18H2,1-3H3,(H,29,33)(H,30,32)
InChIKeyVCMROOUKGXTTQD-UHFFFAOYSA-N
XLogP4.96
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.07
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2S)-butan-2-yl]-2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzamide
CID 126121860
2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]amino]-N-(2-methylpropyl)benzamide
CID 126119507
2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 3319169
2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]amino]-N-(2-methylpropyl)benzamide
CID 126139167
2-[[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)benzamide
CID 126121089
N-benzyl-2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzamide
CID 126031358
2-[[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]amino]-N-(2-methylpropyl)benzamide
CID 126412634
2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]amino]benzamide
CID 126029637
2-[[2-(2,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)benzamide
CID 126123434
2-[[2-[N-(benzenesulfonyl)anilino]acetyl]amino]-N-(2-methylpropyl)benzamide
CID 126145187
N-(3-chlorophenyl)-2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetamide
CID 126133689
2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)-N-(2-propan-2-ylphenyl)acetamide
CID 1210636

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]amino]-N-(2-methylpropyl)benzamide?
The IUPAC name of 2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]amino]-N-(2-methylpropyl)benzamide (CID 126181164) is 2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]amino]-N-(2-methylpropyl)benzamide.
What is the SMILES notation for 2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]amino]-N-(2-methylpropyl)benzamide?
The canonical SMILES for 2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]amino]-N-(2-methylpropyl)benzamide is CCOc1ccccc1N(CC(=O)Nc1ccccc1C(=O)NCC(C)C)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]amino]-N-(2-methylpropyl)benzamide?
The InChIKey is VCMROOUKGXTTQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN3O5S/c1-4-36-25-12-8-7-11-24(25)31(37(34,35)21-15-13-20(28)14-16-21)18-26(32)30-23-10-6-5-9-22(23)27(33)29-17-19(2)3/h5-16,19H,4,17-18H2,1-3H3,(H,29,33)(H,30,32).
What are the key properties of 2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]amino]-N-(2-methylpropyl)benzamide?
2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]amino]-N-(2-methylpropyl)benzamide has a molecular weight of 544.07 g/mol, XLogP of 4.96, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]amino]-N-(2-methylpropyl)benzamide is sourced from PubChem (CID 126181164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).