4-[4-(azepan-1-ylsulfonyl)anilino]-4-oxobutanoate

C16H21N2O5S- — CID 6968365

IUPAC4-[4-(azepan-1-ylsulfonyl)anilino]-4-oxobutanoate
SMILESO=C([O-])CCC(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIInChI=1S/C16H22N2O5S/c19-15(9-10-16(20)21)17-13-5-7-14(8-6-13)24(22,23)18-11-3-1-2-4-12-18/h5-8H,1-4,9-12H2,(H,17,19)(H,20,21)/p-1
InChIKeyKMXUMKJCFVJLTH-UHFFFAOYSA-M
MW353.42 g/mol
LogP0.72
Rot. Bonds6

About 4-[4-(azepan-1-ylsulfonyl)anilino]-4-oxobutanoate

4-[4-(azepan-1-ylsulfonyl)anilino]-4-oxobutanoate (PubChem CID 6968365) has the molecular formula C16H21N2O5S- and a molecular weight of 353.42 g/mol. Its IUPAC name is 4-[4-(azepan-1-ylsulfonyl)anilino]-4-oxobutanoate.

Molecular Properties

Compound Name4-[4-(azepan-1-ylsulfonyl)anilino]-4-oxobutanoate
PubChem CID6968365
Molecular FormulaC16H21N2O5S-
Molecular Weight353.42 g/mol
Exact Mass353.12
IUPAC Name4-[4-(azepan-1-ylsulfonyl)anilino]-4-oxobutanoate
SMILESO=C([O-])CCC(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIInChI=1S/C16H22N2O5S/c19-15(9-10-16(20)21)17-13-5-7-14(8-6-13)24(22,23)18-11-3-1-2-4-12-18/h5-8H,1-4,9-12H2,(H,17,19)(H,20,21)/p-1
InChIKeyKMXUMKJCFVJLTH-UHFFFAOYSA-M
XLogP0.72
TPSA106.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[4-(azepan-1-ylsulfonyl)anilino]-4-oxobutanoate
CID 650944
3-(benzenesulfonyl)-N-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 3163464
N-[4-(azepan-1-ylsulfonyl)phenyl]-3-[(2-phenylacetyl)amino]propanamide
CID 55499906
3-[butyl(methyl)amino]-N-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 108806921
3-(2-methylpropoxy)-N-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 55688252
N-(4-piperidin-1-ylsulfonylphenyl)-3-thiophen-2-ylpropanamide
CID 8614889
methyl 3-oxo-3-(4-pyrrolidin-1-ylsulfonylanilino)propanoate
CID 28637929
2-(benzenesulfonyl)-N-(4-piperidin-1-ylsulfonylphenyl)acetamide
CID 3160801
2-[4-(azepan-1-ylsulfonyl)anilino]-N-(4-methylphenyl)acetamide
CID 31054307
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(4-methylphenyl)acetamide
CID 1291427
N-(4-piperidin-1-ylsulfonylphenyl)cyclohexanecarboxamide
CID 1013273
2-cyclopentyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 7926292

Frequently Asked Questions

What is the IUPAC name of 4-[4-(azepan-1-ylsulfonyl)anilino]-4-oxobutanoate?
The IUPAC name of 4-[4-(azepan-1-ylsulfonyl)anilino]-4-oxobutanoate (CID 6968365) is 4-[4-(azepan-1-ylsulfonyl)anilino]-4-oxobutanoate.
What is the SMILES notation for 4-[4-(azepan-1-ylsulfonyl)anilino]-4-oxobutanoate?
The canonical SMILES for 4-[4-(azepan-1-ylsulfonyl)anilino]-4-oxobutanoate is O=C([O-])CCC(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1.
What is the InChIKey of 4-[4-(azepan-1-ylsulfonyl)anilino]-4-oxobutanoate?
The InChIKey is KMXUMKJCFVJLTH-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H22N2O5S/c19-15(9-10-16(20)21)17-13-5-7-14(8-6-13)24(22,23)18-11-3-1-2-4-12-18/h5-8H,1-4,9-12H2,(H,17,19)(H,20,21)/p-1.
What are the key properties of 4-[4-(azepan-1-ylsulfonyl)anilino]-4-oxobutanoate?
4-[4-(azepan-1-ylsulfonyl)anilino]-4-oxobutanoate has a molecular weight of 353.42 g/mol, XLogP of 0.72, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(azepan-1-ylsulfonyl)anilino]-4-oxobutanoate is sourced from PubChem (CID 6968365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).