N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[3-(azepan-1-ylsulfonyl)anilino]acetamide

C23H27N3O6S — CID 25394504

IUPACN-(6-acetyl-1,3-benzodioxol-5-yl)-2-[3-(azepan-1-ylsulfonyl)anilino]acetamide
SMILESCC(=O)c1cc2c(cc1NC(=O)CNc1cccc(S(=O)(=O)N3CCCCCC3)c1)OCO2
InChIInChI=1S/C23H27N3O6S/c1-16(27)19-12-21-22(32-15-31-21)13-20(19)25-23(28)14-24-17-7-6-8-18(11-17)33(29,30)26-9-4-2-3-5-10-26/h6-8,11-13,24H,2-5,9-10,14-15H2,1H3,(H,25,28)
InChIKeyKZTQPSGWGWNRCD-UHFFFAOYSA-N
MW473.55 g/mol
LogP3.23
Rot. Bonds7

About N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[3-(azepan-1-ylsulfonyl)anilino]acetamide

N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[3-(azepan-1-ylsulfonyl)anilino]acetamide (PubChem CID 25394504) has the molecular formula C23H27N3O6S and a molecular weight of 473.55 g/mol. Its IUPAC name is N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[3-(azepan-1-ylsulfonyl)anilino]acetamide.

Molecular Properties

Compound NameN-(6-acetyl-1,3-benzodioxol-5-yl)-2-[3-(azepan-1-ylsulfonyl)anilino]acetamide
PubChem CID25394504
Molecular FormulaC23H27N3O6S
Molecular Weight473.55 g/mol
Exact Mass473.16
IUPAC NameN-(6-acetyl-1,3-benzodioxol-5-yl)-2-[3-(azepan-1-ylsulfonyl)anilino]acetamide
SMILESCC(=O)c1cc2c(cc1NC(=O)CNc1cccc(S(=O)(=O)N3CCCCCC3)c1)OCO2
InChIInChI=1S/C23H27N3O6S/c1-16(27)19-12-21-22(32-15-31-21)13-20(19)25-23(28)14-24-17-7-6-8-18(11-17)33(29,30)26-9-4-2-3-5-10-26/h6-8,11-13,24H,2-5,9-10,14-15H2,1H3,(H,25,28)
InChIKeyKZTQPSGWGWNRCD-UHFFFAOYSA-N
XLogP3.23
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.55
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2-acetylphenyl)-2-[3-(azepan-1-ylsulfonyl)anilino]acetamide
CID 16553147
N-[3-(dimethylsulfamoyl)phenyl]-2-(3-piperidin-1-ylsulfonylanilino)acetamide
CID 16553103
N-(6-acetyl-1,3-benzodioxol-5-yl)-4-piperidin-1-ylsulfonylbenzenesulfonamide
CID 1448342
N-(2-methoxy-5-methylphenyl)-2-(3-piperidin-1-ylsulfonylanilino)acetamide
CID 9083438
N-(4-ethylphenyl)-2-(3-piperidin-1-ylsulfonylanilino)acetamide
CID 9083492
N-(3-chloro-4-methylphenyl)-2-(3-piperidin-1-ylsulfonylanilino)acetamide
CID 9083457
N-(3-ethylphenyl)-2-(3-piperidin-1-ylsulfonylanilino)acetamide
CID 42996600
2-[3-(azepan-1-ylsulfonyl)anilino]-N-(2,4-dimethoxyphenyl)acetamide
CID 42996635
2-[3-(azepan-1-ylsulfonyl)anilino]-N-(5-chloro-2-pyridinyl)acetamide
CID 78782231
N-(3-cyanophenyl)-2-(3-piperidin-1-ylsulfonylanilino)acetamide
CID 9083464
N-(6-acetyl-1,3-benzodioxol-5-yl)-1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide
CID 22519008
2-(2-chloroanilino)-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 9098739

Frequently Asked Questions

What is the IUPAC name of N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[3-(azepan-1-ylsulfonyl)anilino]acetamide?
The IUPAC name of N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[3-(azepan-1-ylsulfonyl)anilino]acetamide (CID 25394504) is N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[3-(azepan-1-ylsulfonyl)anilino]acetamide.
What is the SMILES notation for N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[3-(azepan-1-ylsulfonyl)anilino]acetamide?
The canonical SMILES for N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[3-(azepan-1-ylsulfonyl)anilino]acetamide is CC(=O)c1cc2c(cc1NC(=O)CNc1cccc(S(=O)(=O)N3CCCCCC3)c1)OCO2.
What is the InChIKey of N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[3-(azepan-1-ylsulfonyl)anilino]acetamide?
The InChIKey is KZTQPSGWGWNRCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O6S/c1-16(27)19-12-21-22(32-15-31-21)13-20(19)25-23(28)14-24-17-7-6-8-18(11-17)33(29,30)26-9-4-2-3-5-10-26/h6-8,11-13,24H,2-5,9-10,14-15H2,1H3,(H,25,28).
What are the key properties of N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[3-(azepan-1-ylsulfonyl)anilino]acetamide?
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[3-(azepan-1-ylsulfonyl)anilino]acetamide has a molecular weight of 473.55 g/mol, XLogP of 3.23, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[3-(azepan-1-ylsulfonyl)anilino]acetamide is sourced from PubChem (CID 25394504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).