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

C22H26N2O4S — CID 40627773

IUPAC(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(3-methoxyphenyl)prop-2-enamide
SMILESCOc1cccc(NC(=O)/C=C/c2ccc(S(=O)(=O)N3CCCCCC3)cc2)c1
InChIInChI=1S/C22H26N2O4S/c1-28-20-8-6-7-19(17-20)23-22(25)14-11-18-9-12-21(13-10-18)29(26,27)24-15-4-2-3-5-16-24/h6-14,17H,2-5,15-16H2,1H3,(H,23,25)/b14-11+
InChIKeyWPGGGLHRRTXRNX-SDNWHVSQSA-N
MW414.53 g/mol
LogP3.91
Rot. Bonds6

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

(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(3-methoxyphenyl)prop-2-enamide (PubChem CID 40627773) has the molecular formula C22H26N2O4S and a molecular weight of 414.53 g/mol. Its IUPAC name is (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(3-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(3-methoxyphenyl)prop-2-enamide
PubChem CID40627773
Molecular FormulaC22H26N2O4S
Molecular Weight414.53 g/mol
Exact Mass414.16
IUPAC Name(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(3-methoxyphenyl)prop-2-enamide
SMILESCOc1cccc(NC(=O)/C=C/c2ccc(S(=O)(=O)N3CCCCCC3)cc2)c1
InChIInChI=1S/C22H26N2O4S/c1-28-20-8-6-7-19(17-20)23-22(25)14-11-18-9-12-21(13-10-18)29(26,27)24-15-4-2-3-5-16-24/h6-14,17H,2-5,15-16H2,1H3,(H,23,25)/b14-11+
InChIKeyWPGGGLHRRTXRNX-SDNWHVSQSA-N
XLogP3.91
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-methoxyphenyl)-N-(3-piperidin-1-ylsulfonylphenyl)prop-2-enamide
CID 71904110
(E)-3-(3-methoxyphenyl)-N-(3-piperidin-1-ylsulfonylphenyl)prop-2-enamide
CID 7926226
(E)-3-(4-methoxyphenyl)-N-(4-piperidin-1-ylsulfonylphenyl)prop-2-enamide
CID 1363250
(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(2,5-dimethoxyphenyl)prop-2-enamide
CID 42992018
(E)-3-(3-methoxyphenyl)-N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enamide
CID 75460082
(E)-3-phenyl-N-(3-pyrrolidin-1-ylsulfonylphenyl)prop-2-enamide
CID 7926310
(E)-N-(4-piperidin-1-ylsulfonylphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 2331637
N-[4-(azepan-1-ylsulfonyl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 4613238
(E)-N-[4-(azepan-1-ylsulfonyl)phenyl]-3-phenylprop-2-enamide
CID 1185492
4-[(E)-3-[3-(azepan-1-ylsulfonyl)anilino]-3-oxoprop-1-enyl]-N-methylbenzamide
CID 55558580
N-(3-methoxyphenyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 46385815
(E)-3-(3-methoxyphenyl)-1-(4-piperidin-1-ylsulfonylphenyl)prop-2-en-1-one
CID 7528548

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(3-methoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(3-methoxyphenyl)prop-2-enamide (CID 40627773) is (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(3-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(3-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(3-methoxyphenyl)prop-2-enamide is COc1cccc(NC(=O)/C=C/c2ccc(S(=O)(=O)N3CCCCCC3)cc2)c1.
What is the InChIKey of (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(3-methoxyphenyl)prop-2-enamide?
The InChIKey is WPGGGLHRRTXRNX-SDNWHVSQSA-N. The full InChI is InChI=1S/C22H26N2O4S/c1-28-20-8-6-7-19(17-20)23-22(25)14-11-18-9-12-21(13-10-18)29(26,27)24-15-4-2-3-5-16-24/h6-14,17H,2-5,15-16H2,1H3,(H,23,25)/b14-11+.
What are the key properties of (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(3-methoxyphenyl)prop-2-enamide?
(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(3-methoxyphenyl)prop-2-enamide has a molecular weight of 414.53 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(3-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 40627773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).