2-[[2-[3-(benzenesulfonyl)-2-methoxy-5-methylanilino]acetyl]amino]-N-butan-2-ylbenzamide

C27H31N3O5S — CID 22307610

IUPAC2-[[2-[3-(benzenesulfonyl)-2-methoxy-5-methylanilino]acetyl]amino]-N-butan-2-ylbenzamide
SMILESCCC(C)NC(=O)c1ccccc1NC(=O)CNc1cc(C)cc(S(=O)(=O)c2ccccc2)c1OC
InChIInChI=1S/C27H31N3O5S/c1-5-19(3)29-27(32)21-13-9-10-14-22(21)30-25(31)17-28-23-15-18(2)16-24(26(23)35-4)36(33,34)20-11-7-6-8-12-20/h6-16,19,28H,5,17H2,1-4H3,(H,29,32)(H,30,31)
InChIKeyGQEHUJXTQHUXHY-UHFFFAOYSA-N
MW509.63 g/mol
LogP4.42
Rot. Bonds10

About 2-[[2-[3-(benzenesulfonyl)-2-methoxy-5-methylanilino]acetyl]amino]-N-butan-2-ylbenzamide

2-[[2-[3-(benzenesulfonyl)-2-methoxy-5-methylanilino]acetyl]amino]-N-butan-2-ylbenzamide (PubChem CID 22307610) has the molecular formula C27H31N3O5S and a molecular weight of 509.63 g/mol. Its IUPAC name is 2-[[2-[3-(benzenesulfonyl)-2-methoxy-5-methylanilino]acetyl]amino]-N-butan-2-ylbenzamide.

Molecular Properties

Compound Name2-[[2-[3-(benzenesulfonyl)-2-methoxy-5-methylanilino]acetyl]amino]-N-butan-2-ylbenzamide
PubChem CID22307610
Molecular FormulaC27H31N3O5S
Molecular Weight509.63 g/mol
Exact Mass509.20
IUPAC Name2-[[2-[3-(benzenesulfonyl)-2-methoxy-5-methylanilino]acetyl]amino]-N-butan-2-ylbenzamide
SMILESCCC(C)NC(=O)c1ccccc1NC(=O)CNc1cc(C)cc(S(=O)(=O)c2ccccc2)c1OC
InChIInChI=1S/C27H31N3O5S/c1-5-19(3)29-27(32)21-13-9-10-14-22(21)30-25(31)17-28-23-15-18(2)16-24(26(23)35-4)36(33,34)20-11-7-6-8-12-20/h6-16,19,28H,5,17H2,1-4H3,(H,29,32)(H,30,31)
InChIKeyGQEHUJXTQHUXHY-UHFFFAOYSA-N
XLogP4.42
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.63
LogP ≤ 54.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2S)-butan-2-yl]-2-[3-(4-methylphenyl)sulfonylpropanoylamino]benzamide
CID 39996049
N-[(2S)-butan-2-yl]-2-[[2-(3,5-dimethylphenoxy)acetyl]amino]benzamide
CID 26076171
2-[2-methoxy-5-methyl-3-(4-methylphenyl)sulfonylanilino]-N-naphthalen-2-ylacetamide
CID 22304735
2-[[2-[N-(benzenesulfonyl)-2,4-dimethoxyanilino]acetyl]amino]-N-[(2S)-butan-2-yl]benzamide
CID 126118710
N-[2-[[(2R)-butan-2-yl]carbamoyl]phenyl]-2,3-dimethoxybenzamide
CID 95903703
N-[(2R)-butan-2-yl]-2-[[2-(2,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzamide
CID 94855055
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
N-butan-2-yl-2-[[2-(4-methoxyphenoxy)acetyl]amino]benzamide
CID 2942479
N-[(2S)-butan-2-yl]-2-[[2-(4-methylphenyl)sulfanylacetyl]amino]benzamide
CID 34736203
N-butan-2-yl-2-[(2-methoxybenzoyl)amino]benzamide
CID 3936748
N-butan-2-yl-2-[[3-[(2,5-dimethylphenyl)sulfamoyl]benzoyl]amino]benzamide
CID 90681061

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[3-(benzenesulfonyl)-2-methoxy-5-methylanilino]acetyl]amino]-N-butan-2-ylbenzamide?
The IUPAC name of 2-[[2-[3-(benzenesulfonyl)-2-methoxy-5-methylanilino]acetyl]amino]-N-butan-2-ylbenzamide (CID 22307610) is 2-[[2-[3-(benzenesulfonyl)-2-methoxy-5-methylanilino]acetyl]amino]-N-butan-2-ylbenzamide.
What is the SMILES notation for 2-[[2-[3-(benzenesulfonyl)-2-methoxy-5-methylanilino]acetyl]amino]-N-butan-2-ylbenzamide?
The canonical SMILES for 2-[[2-[3-(benzenesulfonyl)-2-methoxy-5-methylanilino]acetyl]amino]-N-butan-2-ylbenzamide is CCC(C)NC(=O)c1ccccc1NC(=O)CNc1cc(C)cc(S(=O)(=O)c2ccccc2)c1OC.
What is the InChIKey of 2-[[2-[3-(benzenesulfonyl)-2-methoxy-5-methylanilino]acetyl]amino]-N-butan-2-ylbenzamide?
The InChIKey is GQEHUJXTQHUXHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O5S/c1-5-19(3)29-27(32)21-13-9-10-14-22(21)30-25(31)17-28-23-15-18(2)16-24(26(23)35-4)36(33,34)20-11-7-6-8-12-20/h6-16,19,28H,5,17H2,1-4H3,(H,29,32)(H,30,31).
What are the key properties of 2-[[2-[3-(benzenesulfonyl)-2-methoxy-5-methylanilino]acetyl]amino]-N-butan-2-ylbenzamide?
2-[[2-[3-(benzenesulfonyl)-2-methoxy-5-methylanilino]acetyl]amino]-N-butan-2-ylbenzamide has a molecular weight of 509.63 g/mol, XLogP of 4.42, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[3-(benzenesulfonyl)-2-methoxy-5-methylanilino]acetyl]amino]-N-butan-2-ylbenzamide is sourced from PubChem (CID 22307610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).