ethyl 4-[4-(azepan-1-ylsulfonyl)anilino]-4-oxobut-2-enoate

C18H24N2O5S — CID 3125857

IUPACethyl 4-[4-(azepan-1-ylsulfonyl)anilino]-4-oxobut-2-enoate
SMILESCCOC(=O)C=CC(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIInChI=1S/C18H24N2O5S/c1-2-25-18(22)12-11-17(21)19-15-7-9-16(10-8-15)26(23,24)20-13-5-3-4-6-14-20/h7-12H,2-6,13-14H2,1H3,(H,19,21)
InChIKeyNMSLUOCQLYNUMW-UHFFFAOYSA-N
MW380.47 g/mol
LogP2.31
Rot. Bonds6

About ethyl 4-[4-(azepan-1-ylsulfonyl)anilino]-4-oxobut-2-enoate

ethyl 4-[4-(azepan-1-ylsulfonyl)anilino]-4-oxobut-2-enoate (PubChem CID 3125857) has the molecular formula C18H24N2O5S and a molecular weight of 380.47 g/mol. Its IUPAC name is ethyl 4-[4-(azepan-1-ylsulfonyl)anilino]-4-oxobut-2-enoate.

Molecular Properties

Compound Nameethyl 4-[4-(azepan-1-ylsulfonyl)anilino]-4-oxobut-2-enoate
PubChem CID3125857
Molecular FormulaC18H24N2O5S
Molecular Weight380.47 g/mol
Exact Mass380.14
IUPAC Nameethyl 4-[4-(azepan-1-ylsulfonyl)anilino]-4-oxobut-2-enoate
SMILESCCOC(=O)C=CC(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIInChI=1S/C18H24N2O5S/c1-2-25-18(22)12-11-17(21)19-15-7-9-16(10-8-15)26(23,24)20-13-5-3-4-6-14-20/h7-12H,2-6,13-14H2,1H3,(H,19,21)
InChIKeyNMSLUOCQLYNUMW-UHFFFAOYSA-N
XLogP2.31
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl 4-[4-(azepan-1-ylsulfonyl)anilino]-4-oxobut-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Z)-4-[4-(azepan-1-ylsulfonyl)anilino]-4-oxobut-2-enoic acid
CID 2265448
ethyl 4-[[4-(4-methylpiperidin-1-yl)sulfonylphenyl]carbamothioylamino]-4-oxobut-2-enoate
CID 3514068
[2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl] (2E,4E)-hexa-2,4-dienoate
CID 2618300
ethyl (E)-3-[4-[(2-chloro-5-pyrrolidin-1-ylsulfonylbenzoyl)amino]phenyl]prop-2-enoate
CID 27902482
ethyl 4-[4-[(2,6-dimethylphenyl)sulfamoyl]anilino]-4-oxobut-2-enoate
CID 4933964
(E)-3-(4-methoxyphenyl)-N-(4-piperidin-1-ylsulfonylphenyl)prop-2-enamide
CID 1363250
(E)-N-[4-(azepan-1-ylsulfonyl)phenyl]-3-phenylprop-2-enamide
CID 1185492
[2-(4-ethoxyanilino)-2-oxoethyl] 3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate
CID 3933869
ethyl 2-[(2R)-1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl]sulfanylacetate
CID 8604596
3-(2-methoxyphenyl)-N-(4-piperidin-1-ylsulfonylphenyl)prop-2-enamide
CID 4506725
N-[4-(azepan-1-ylsulfonyl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 4613238
(E)-N-(4-piperidin-1-ylsulfonylphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 2331637

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(azepan-1-ylsulfonyl)anilino]-4-oxobut-2-enoate?
The IUPAC name of ethyl 4-[4-(azepan-1-ylsulfonyl)anilino]-4-oxobut-2-enoate (CID 3125857) is ethyl 4-[4-(azepan-1-ylsulfonyl)anilino]-4-oxobut-2-enoate.
What is the SMILES notation for ethyl 4-[4-(azepan-1-ylsulfonyl)anilino]-4-oxobut-2-enoate?
The canonical SMILES for ethyl 4-[4-(azepan-1-ylsulfonyl)anilino]-4-oxobut-2-enoate is CCOC(=O)C=CC(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1.
What is the InChIKey of ethyl 4-[4-(azepan-1-ylsulfonyl)anilino]-4-oxobut-2-enoate?
The InChIKey is NMSLUOCQLYNUMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O5S/c1-2-25-18(22)12-11-17(21)19-15-7-9-16(10-8-15)26(23,24)20-13-5-3-4-6-14-20/h7-12H,2-6,13-14H2,1H3,(H,19,21).
What are the key properties of ethyl 4-[4-(azepan-1-ylsulfonyl)anilino]-4-oxobut-2-enoate?
ethyl 4-[4-(azepan-1-ylsulfonyl)anilino]-4-oxobut-2-enoate has a molecular weight of 380.47 g/mol, XLogP of 2.31, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(azepan-1-ylsulfonyl)anilino]-4-oxobut-2-enoate is sourced from PubChem (CID 3125857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).