2-[[2-(2,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)benzamide

C28H33N3O6S — CID 126123434

IUPAC2-[[2-(2,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)benzamide
SMILESCOc1ccc(N(CC(=O)Nc2ccccc2C(=O)NCC(C)C)S(=O)(=O)c2ccc(C)cc2)c(OC)c1
InChIInChI=1S/C28H33N3O6S/c1-19(2)17-29-28(33)23-8-6-7-9-24(23)30-27(32)18-31(25-15-12-21(36-4)16-26(25)37-5)38(34,35)22-13-10-20(3)11-14-22/h6-16,19H,17-18H2,1-5H3,(H,29,33)(H,30,32)
InChIKeyQGCYKSAVFIUQQF-UHFFFAOYSA-N
MW539.65 g/mol
LogP4.23
Rot. Bonds11

About 2-[[2-(2,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)benzamide

2-[[2-(2,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)benzamide (PubChem CID 126123434) has the molecular formula C28H33N3O6S and a molecular weight of 539.65 g/mol. Its IUPAC name is 2-[[2-(2,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)benzamide.

Molecular Properties

Compound Name2-[[2-(2,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)benzamide
PubChem CID126123434
Molecular FormulaC28H33N3O6S
Molecular Weight539.65 g/mol
Exact Mass539.21
IUPAC Name2-[[2-(2,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)benzamide
SMILESCOc1ccc(N(CC(=O)Nc2ccccc2C(=O)NCC(C)C)S(=O)(=O)c2ccc(C)cc2)c(OC)c1
InChIInChI=1S/C28H33N3O6S/c1-19(2)17-29-28(33)23-8-6-7-9-24(23)30-27(32)18-31(25-15-12-21(36-4)16-26(25)37-5)38(34,35)22-13-10-20(3)11-14-22/h6-16,19H,17-18H2,1-5H3,(H,29,33)(H,30,32)
InChIKeyQGCYKSAVFIUQQF-UHFFFAOYSA-N
XLogP4.23
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.65
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2R)-butan-2-yl]-2-[[2-(2,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzamide
CID 94855055
2-[[2-[N-(benzenesulfonyl)-2,4-dimethoxyanilino]acetyl]amino]-N-[(2S)-butan-2-yl]benzamide
CID 126118710
2-[[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)benzamide
CID 126145348
2-[[2-[N-(benzenesulfonyl)-2,4-dimethoxyanilino]acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide
CID 126144509
2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-(2-methylpropyl)benzamide
CID 126118457
2-[[2-[N-(benzenesulfonyl)-2,5-dimethylanilino]acetyl]amino]-N-(2-methylpropyl)benzamide
CID 126126509
2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]amino]-N-(2-methylpropyl)benzamide
CID 126146243
2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]amino]-N-(2-methylpropyl)benzamide
CID 126139167
2-[[2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-(2-methylpropyl)benzamide
CID 126120794
N-butan-2-yl-2-[[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]benzamide
CID 2943245
2-[[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide
CID 40736677
2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]amino]-N-(2-methylpropyl)benzamide
CID 126181164

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)benzamide?
The IUPAC name of 2-[[2-(2,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)benzamide (CID 126123434) is 2-[[2-(2,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)benzamide.
What is the SMILES notation for 2-[[2-(2,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)benzamide?
The canonical SMILES for 2-[[2-(2,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)benzamide is COc1ccc(N(CC(=O)Nc2ccccc2C(=O)NCC(C)C)S(=O)(=O)c2ccc(C)cc2)c(OC)c1.
What is the InChIKey of 2-[[2-(2,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)benzamide?
The InChIKey is QGCYKSAVFIUQQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O6S/c1-19(2)17-29-28(33)23-8-6-7-9-24(23)30-27(32)18-31(25-15-12-21(36-4)16-26(25)37-5)38(34,35)22-13-10-20(3)11-14-22/h6-16,19H,17-18H2,1-5H3,(H,29,33)(H,30,32).
What are the key properties of 2-[[2-(2,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)benzamide?
2-[[2-(2,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)benzamide has a molecular weight of 539.65 g/mol, XLogP of 4.23, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)benzamide is sourced from PubChem (CID 126123434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).