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

C17H24N2O5S — CID 650944

IUPACmethyl 4-[4-(azepan-1-ylsulfonyl)anilino]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIInChI=1S/C17H24N2O5S/c1-24-17(21)11-10-16(20)18-14-6-8-15(9-7-14)25(22,23)19-12-4-2-3-5-13-19/h6-9H,2-5,10-13H2,1H3,(H,18,20)
InChIKeyQPYUXPFHBOENOJ-UHFFFAOYSA-N
MW368.46 g/mol
LogP2.14
Rot. Bonds6

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

methyl 4-[4-(azepan-1-ylsulfonyl)anilino]-4-oxobutanoate (PubChem CID 650944) has the molecular formula C17H24N2O5S and a molecular weight of 368.46 g/mol. Its IUPAC name is methyl 4-[4-(azepan-1-ylsulfonyl)anilino]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[4-(azepan-1-ylsulfonyl)anilino]-4-oxobutanoate
PubChem CID650944
Molecular FormulaC17H24N2O5S
Molecular Weight368.46 g/mol
Exact Mass368.14
IUPAC Namemethyl 4-[4-(azepan-1-ylsulfonyl)anilino]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIInChI=1S/C17H24N2O5S/c1-24-17(21)11-10-16(20)18-14-6-8-15(9-7-14)25(22,23)19-12-4-2-3-5-13-19/h6-9H,2-5,10-13H2,1H3,(H,18,20)
InChIKeyQPYUXPFHBOENOJ-UHFFFAOYSA-N
XLogP2.14
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-oxo-3-(4-pyrrolidin-1-ylsulfonylanilino)propanoate
CID 28637929
4-[4-(azepan-1-ylsulfonyl)anilino]-4-oxobutanoate
CID 6968365
N-[4-(azepan-1-ylsulfonyl)phenyl]-3-(3,5-dimethoxyphenyl)propanamide
CID 26921911
2-methoxyethyl 4-oxo-4-[(4-piperidin-1-ylsulfonylphenyl)carbamothioylamino]butanoate
CID 17338835
3-(2-methylpropoxy)-N-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 55688252
4-(2-methoxy-5-methylphenyl)-4-oxo-N-(4-piperidin-1-ylsulfonylphenyl)butanamide
CID 108807479
N-(4-methoxyphenyl)-2-[2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl]sulfanylacetamide
CID 24816757
4-(2-methoxy-5-methylphenyl)-4-oxo-N-(4-pyrrolidin-1-ylsulfonylphenyl)butanamide
CID 108807471
N-[3-[4-(azepan-1-ylsulfonyl)anilino]-3-oxopropyl]-3,5-dimethoxybenzamide
CID 17191781
3,5-dimethoxy-N-[3-oxo-3-(4-piperidin-1-ylsulfonylanilino)propyl]benzamide
CID 17191768
3-(benzenesulfonyl)-N-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 3163464
N-(4-piperidin-1-ylsulfonylphenyl)-3-thiophen-2-ylpropanamide
CID 8614889

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(azepan-1-ylsulfonyl)anilino]-4-oxobutanoate?
The IUPAC name of methyl 4-[4-(azepan-1-ylsulfonyl)anilino]-4-oxobutanoate (CID 650944) is methyl 4-[4-(azepan-1-ylsulfonyl)anilino]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[4-(azepan-1-ylsulfonyl)anilino]-4-oxobutanoate?
The canonical SMILES for methyl 4-[4-(azepan-1-ylsulfonyl)anilino]-4-oxobutanoate is COC(=O)CCC(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1.
What is the InChIKey of methyl 4-[4-(azepan-1-ylsulfonyl)anilino]-4-oxobutanoate?
The InChIKey is QPYUXPFHBOENOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O5S/c1-24-17(21)11-10-16(20)18-14-6-8-15(9-7-14)25(22,23)19-12-4-2-3-5-13-19/h6-9H,2-5,10-13H2,1H3,(H,18,20).
What are the key properties of methyl 4-[4-(azepan-1-ylsulfonyl)anilino]-4-oxobutanoate?
methyl 4-[4-(azepan-1-ylsulfonyl)anilino]-4-oxobutanoate has a molecular weight of 368.46 g/mol, XLogP of 2.14, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(azepan-1-ylsulfonyl)anilino]-4-oxobutanoate is sourced from PubChem (CID 650944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).