(E)-N-[4-(azepan-1-ylsulfonyl)phenyl]-3-phenylprop-2-enamide

C21H24N2O3S — CID 1185492

IUPAC(E)-N-[4-(azepan-1-ylsulfonyl)phenyl]-3-phenylprop-2-enamide
SMILESO=C(/C=C/c1ccccc1)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIInChI=1S/C21H24N2O3S/c24-21(15-10-18-8-4-3-5-9-18)22-19-11-13-20(14-12-19)27(25,26)23-16-6-1-2-7-17-23/h3-5,8-15H,1-2,6-7,16-17H2,(H,22,24)/b15-10+
InChIKeyHKDBDIBBYPAGLF-XNTDXEJSSA-N
MW384.50 g/mol
LogP3.90
Rot. Bonds5

About (E)-N-[4-(azepan-1-ylsulfonyl)phenyl]-3-phenylprop-2-enamide

(E)-N-[4-(azepan-1-ylsulfonyl)phenyl]-3-phenylprop-2-enamide (PubChem CID 1185492) has the molecular formula C21H24N2O3S and a molecular weight of 384.50 g/mol. Its IUPAC name is (E)-N-[4-(azepan-1-ylsulfonyl)phenyl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-(azepan-1-ylsulfonyl)phenyl]-3-phenylprop-2-enamide
PubChem CID1185492
Molecular FormulaC21H24N2O3S
Molecular Weight384.50 g/mol
Exact Mass384.15
IUPAC Name(E)-N-[4-(azepan-1-ylsulfonyl)phenyl]-3-phenylprop-2-enamide
SMILESO=C(/C=C/c1ccccc1)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIInChI=1S/C21H24N2O3S/c24-21(15-10-18-8-4-3-5-9-18)22-19-11-13-20(14-12-19)27(25,26)23-16-6-1-2-7-17-23/h3-5,8-15H,1-2,6-7,16-17H2,(H,22,24)/b15-10+
InChIKeyHKDBDIBBYPAGLF-XNTDXEJSSA-N
XLogP3.90
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-N-[4-(azepan-1-ylsulfonyl)phenyl]-3-phenylprop-2-enamide 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

3-phenyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-enamide
CID 1334857
(Z)-N-(4-morpholin-4-ylsulfonylphenyl)-3-phenylprop-2-enamide
CID 2139660
3-(4-hydroxyphenyl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-enamide
CID 146421331
(E)-3-phenyl-N-(3-pyrrolidin-1-ylsulfonylphenyl)prop-2-enamide
CID 7926310
(E)-3-(3-chlorophenyl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-enamide
CID 2429875
(E)-3-(4-methoxyphenyl)-N-(4-piperidin-1-ylsulfonylphenyl)prop-2-enamide
CID 1363250
(Z)-4-[4-(azepan-1-ylsulfonyl)anilino]-4-oxobut-2-enoic acid
CID 2265448
(E)-N-(4-piperidin-1-ylsulfonylphenyl)-3-thiophen-3-ylprop-2-enamide
CID 30269722
(E)-3-phenylsulfanyl-N-(4-piperidin-1-ylsulfonylphenyl)prop-2-enamide
CID 9073784
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
3-(2-methoxyphenyl)-N-(4-piperidin-1-ylsulfonylphenyl)prop-2-enamide
CID 4506725

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-(azepan-1-ylsulfonyl)phenyl]-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-[4-(azepan-1-ylsulfonyl)phenyl]-3-phenylprop-2-enamide (CID 1185492) is (E)-N-[4-(azepan-1-ylsulfonyl)phenyl]-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-[4-(azepan-1-ylsulfonyl)phenyl]-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-[4-(azepan-1-ylsulfonyl)phenyl]-3-phenylprop-2-enamide is O=C(/C=C/c1ccccc1)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1.
What is the InChIKey of (E)-N-[4-(azepan-1-ylsulfonyl)phenyl]-3-phenylprop-2-enamide?
The InChIKey is HKDBDIBBYPAGLF-XNTDXEJSSA-N. The full InChI is InChI=1S/C21H24N2O3S/c24-21(15-10-18-8-4-3-5-9-18)22-19-11-13-20(14-12-19)27(25,26)23-16-6-1-2-7-17-23/h3-5,8-15H,1-2,6-7,16-17H2,(H,22,24)/b15-10+.
What are the key properties of (E)-N-[4-(azepan-1-ylsulfonyl)phenyl]-3-phenylprop-2-enamide?
(E)-N-[4-(azepan-1-ylsulfonyl)phenyl]-3-phenylprop-2-enamide has a molecular weight of 384.50 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-(azepan-1-ylsulfonyl)phenyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 1185492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).