2-[[2-[N-(benzenesulfonyl)-2,4-dimethoxyanilino]acetyl]amino]-N-[(2S)-butan-2-yl]benzamide

C27H31N3O6S — CID 126118710

IUPAC2-[[2-[N-(benzenesulfonyl)-2,4-dimethoxyanilino]acetyl]amino]-N-[(2S)-butan-2-yl]benzamide
SMILESCC[C@H](C)NC(=O)c1ccccc1NC(=O)CN(c1ccc(OC)cc1OC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C27H31N3O6S/c1-5-19(2)28-27(32)22-13-9-10-14-23(22)29-26(31)18-30(37(33,34)21-11-7-6-8-12-21)24-16-15-20(35-3)17-25(24)36-4/h6-17,19H,5,18H2,1-4H3,(H,28,32)(H,29,31)/t19-/m0/s1
InChIKeyBSYWLONTBWFWRZ-IBGZPJMESA-N
MW525.63 g/mol
LogP4.07
Rot. Bonds11

About 2-[[2-[N-(benzenesulfonyl)-2,4-dimethoxyanilino]acetyl]amino]-N-[(2S)-butan-2-yl]benzamide

2-[[2-[N-(benzenesulfonyl)-2,4-dimethoxyanilino]acetyl]amino]-N-[(2S)-butan-2-yl]benzamide (PubChem CID 126118710) has the molecular formula C27H31N3O6S and a molecular weight of 525.63 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-2,4-dimethoxyanilino]acetyl]amino]-N-[(2S)-butan-2-yl]benzamide.

Molecular Properties

Compound Name2-[[2-[N-(benzenesulfonyl)-2,4-dimethoxyanilino]acetyl]amino]-N-[(2S)-butan-2-yl]benzamide
PubChem CID126118710
Molecular FormulaC27H31N3O6S
Molecular Weight525.63 g/mol
Exact Mass525.19
IUPAC Name2-[[2-[N-(benzenesulfonyl)-2,4-dimethoxyanilino]acetyl]amino]-N-[(2S)-butan-2-yl]benzamide
SMILESCC[C@H](C)NC(=O)c1ccccc1NC(=O)CN(c1ccc(OC)cc1OC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C27H31N3O6S/c1-5-19(2)28-27(32)22-13-9-10-14-23(22)29-26(31)18-30(37(33,34)21-11-7-6-8-12-21)24-16-15-20(35-3)17-25(24)36-4/h6-17,19H,5,18H2,1-4H3,(H,28,32)(H,29,31)/t19-/m0/s1
InChIKeyBSYWLONTBWFWRZ-IBGZPJMESA-N
XLogP4.07
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.63
LogP ≤ 54.07
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-[(1S)-1-phenylethyl]benzamide
CID 126144509
N-butan-2-yl-2-[[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]benzamide
CID 2943245
N-[(2S)-butan-2-yl]-2-[[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]benzamide
CID 126122626
2-[[2-(2,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)benzamide
CID 126123434
2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]amino]-N-[(2S)-butan-2-yl]benzamide
CID 1296650
2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]amino]-N-[(2S)-butan-2-yl]benzamide
CID 1317743
2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]amino]-N-[(2R)-butan-2-yl]benzamide
CID 1317744
2-[N-(benzenesulfonyl)-2,4-dimethoxyanilino]-N-(2-ethoxyphenyl)acetamide
CID 994355
2-[N-(benzenesulfonyl)-2,4-dimethoxyanilino]-N-propan-2-ylacetamide
CID 3139074
2-[[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide
CID 40736677
2-[N-(benzenesulfonyl)-2,4-dimethoxyanilino]-N-naphthalen-1-ylacetamide
CID 999354

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-2,4-dimethoxyanilino]acetyl]amino]-N-[(2S)-butan-2-yl]benzamide?
The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-2,4-dimethoxyanilino]acetyl]amino]-N-[(2S)-butan-2-yl]benzamide (CID 126118710) is 2-[[2-[N-(benzenesulfonyl)-2,4-dimethoxyanilino]acetyl]amino]-N-[(2S)-butan-2-yl]benzamide.
What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-2,4-dimethoxyanilino]acetyl]amino]-N-[(2S)-butan-2-yl]benzamide?
The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-2,4-dimethoxyanilino]acetyl]amino]-N-[(2S)-butan-2-yl]benzamide is CC[C@H](C)NC(=O)c1ccccc1NC(=O)CN(c1ccc(OC)cc1OC)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-2,4-dimethoxyanilino]acetyl]amino]-N-[(2S)-butan-2-yl]benzamide?
The InChIKey is BSYWLONTBWFWRZ-IBGZPJMESA-N. The full InChI is InChI=1S/C27H31N3O6S/c1-5-19(2)28-27(32)22-13-9-10-14-23(22)29-26(31)18-30(37(33,34)21-11-7-6-8-12-21)24-16-15-20(35-3)17-25(24)36-4/h6-17,19H,5,18H2,1-4H3,(H,28,32)(H,29,31)/t19-/m0/s1.
What are the key properties of 2-[[2-[N-(benzenesulfonyl)-2,4-dimethoxyanilino]acetyl]amino]-N-[(2S)-butan-2-yl]benzamide?
2-[[2-[N-(benzenesulfonyl)-2,4-dimethoxyanilino]acetyl]amino]-N-[(2S)-butan-2-yl]benzamide has a molecular weight of 525.63 g/mol, XLogP of 4.07, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[N-(benzenesulfonyl)-2,4-dimethoxyanilino]acetyl]amino]-N-[(2S)-butan-2-yl]benzamide is sourced from PubChem (CID 126118710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).