N-[4-(azepan-1-ylsulfonyl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide

C24H30N2O6S — CID 4613238

IUPACN-[4-(azepan-1-ylsulfonyl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
SMILESCOc1cc(C=CC(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc(OC)c1OC
InChIInChI=1S/C24H30N2O6S/c1-30-21-16-18(17-22(31-2)24(21)32-3)8-13-23(27)25-19-9-11-20(12-10-19)33(28,29)26-14-6-4-5-7-15-26/h8-13,16-17H,4-7,14-15H2,1-3H3,(H,25,27)
InChIKeyJZURCVFSSDANKO-UHFFFAOYSA-N
MW474.58 g/mol
LogP3.93
Rot. Bonds8

About N-[4-(azepan-1-ylsulfonyl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide

N-[4-(azepan-1-ylsulfonyl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide (PubChem CID 4613238) has the molecular formula C24H30N2O6S and a molecular weight of 474.58 g/mol. Its IUPAC name is N-[4-(azepan-1-ylsulfonyl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound NameN-[4-(azepan-1-ylsulfonyl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
PubChem CID4613238
Molecular FormulaC24H30N2O6S
Molecular Weight474.58 g/mol
Exact Mass474.18
IUPAC NameN-[4-(azepan-1-ylsulfonyl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
SMILESCOc1cc(C=CC(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc(OC)c1OC
InChIInChI=1S/C24H30N2O6S/c1-30-21-16-18(17-22(31-2)24(21)32-3)8-13-23(27)25-19-9-11-20(12-10-19)33(28,29)26-14-6-4-5-7-15-26/h8-13,16-17H,4-7,14-15H2,1-3H3,(H,25,27)
InChIKeyJZURCVFSSDANKO-UHFFFAOYSA-N
XLogP3.93
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.58
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(4-piperidin-1-ylsulfonylphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 2331637
(Z)-N-(4-morpholin-4-ylsulfonylphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 2330677
(E)-3-(4-methoxyphenyl)-N-(4-piperidin-1-ylsulfonylphenyl)prop-2-enamide
CID 1363250
3-(2-methoxyphenyl)-N-(4-piperidin-1-ylsulfonylphenyl)prop-2-enamide
CID 4506725
(E)-3-(2,5-dimethoxyphenyl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-enamide
CID 2492481
(E)-N-[4-(azepan-1-ylsulfonyl)phenyl]-3-phenylprop-2-enamide
CID 1185492
3-phenyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-enamide
CID 1334857
(E)-N-(4-piperidin-1-ylsulfonylphenyl)-3-thiophen-3-ylprop-2-enamide
CID 30269722
(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(3-methoxyphenyl)prop-2-enamide
CID 40627773
(E)-3-(3,4,5-trimethoxyphenyl)-N-[4-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide
CID 135359711
(E)-N-(4-acetamidophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 6212261
(E)-N-[4-(dimethylsulfamoyl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 8917840

Frequently Asked Questions

What is the IUPAC name of N-[4-(azepan-1-ylsulfonyl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The IUPAC name of N-[4-(azepan-1-ylsulfonyl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide (CID 4613238) is N-[4-(azepan-1-ylsulfonyl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide.
What is the SMILES notation for N-[4-(azepan-1-ylsulfonyl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The canonical SMILES for N-[4-(azepan-1-ylsulfonyl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide is COc1cc(C=CC(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc(OC)c1OC.
What is the InChIKey of N-[4-(azepan-1-ylsulfonyl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The InChIKey is JZURCVFSSDANKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O6S/c1-30-21-16-18(17-22(31-2)24(21)32-3)8-13-23(27)25-19-9-11-20(12-10-19)33(28,29)26-14-6-4-5-7-15-26/h8-13,16-17H,4-7,14-15H2,1-3H3,(H,25,27).
What are the key properties of N-[4-(azepan-1-ylsulfonyl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
N-[4-(azepan-1-ylsulfonyl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide has a molecular weight of 474.58 g/mol, XLogP of 3.93, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(azepan-1-ylsulfonyl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 4613238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).