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

C23H28N2O5S — CID 42992018

IUPAC(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(2,5-dimethoxyphenyl)prop-2-enamide
SMILESCOc1ccc(OC)c(NC(=O)/C=C/c2ccc(S(=O)(=O)N3CCCCCC3)cc2)c1
InChIInChI=1S/C23H28N2O5S/c1-29-19-10-13-22(30-2)21(17-19)24-23(26)14-9-18-7-11-20(12-8-18)31(27,28)25-15-5-3-4-6-16-25/h7-14,17H,3-6,15-16H2,1-2H3,(H,24,26)/b14-9+
InChIKeyGFTSAENIMHBAHD-NTEUORMPSA-N
MW444.55 g/mol
LogP3.92
Rot. Bonds7

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

(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(2,5-dimethoxyphenyl)prop-2-enamide (PubChem CID 42992018) has the molecular formula C23H28N2O5S and a molecular weight of 444.55 g/mol. Its IUPAC name is (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(2,5-dimethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(2,5-dimethoxyphenyl)prop-2-enamide
PubChem CID42992018
Molecular FormulaC23H28N2O5S
Molecular Weight444.55 g/mol
Exact Mass444.17
IUPAC Name(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(2,5-dimethoxyphenyl)prop-2-enamide
SMILESCOc1ccc(OC)c(NC(=O)/C=C/c2ccc(S(=O)(=O)N3CCCCCC3)cc2)c1
InChIInChI=1S/C23H28N2O5S/c1-29-19-10-13-22(30-2)21(17-19)24-23(26)14-9-18-7-11-20(12-8-18)31(27,28)25-15-5-3-4-6-16-25/h7-14,17H,3-6,15-16H2,1-2H3,(H,24,26)/b14-9+
InChIKeyGFTSAENIMHBAHD-NTEUORMPSA-N
XLogP3.92
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.55
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-fluorophenyl)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)prop-2-enamide
CID 30393885
(E)-3-(4-methoxyphenyl)-N-(4-piperidin-1-ylsulfonylphenyl)prop-2-enamide
CID 1363250
(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(3-methoxyphenyl)prop-2-enamide
CID 40627773
(E)-N-(2,5-dimethoxyphenyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 875420
(E)-3-(2,5-dimethoxyphenyl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-enamide
CID 2492481
3-(4-methoxyphenyl)-N-(3-piperidin-1-ylsulfonylphenyl)prop-2-enamide
CID 71904110
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
(E)-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)-3-phenylprop-2-enamide
CID 7733249
N-(2,5-dimethoxyphenyl)-2-(4-pyrrolidin-1-ylsulfonylanilino)acetamide
CID 9083617
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 4856785
3-(azepan-1-ylsulfonyl)-N-(2,5-dimethoxyphenyl)benzamide
CID 9098514

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(2,5-dimethoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(2,5-dimethoxyphenyl)prop-2-enamide (CID 42992018) is (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(2,5-dimethoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(2,5-dimethoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(2,5-dimethoxyphenyl)prop-2-enamide is COc1ccc(OC)c(NC(=O)/C=C/c2ccc(S(=O)(=O)N3CCCCCC3)cc2)c1.
What is the InChIKey of (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(2,5-dimethoxyphenyl)prop-2-enamide?
The InChIKey is GFTSAENIMHBAHD-NTEUORMPSA-N. The full InChI is InChI=1S/C23H28N2O5S/c1-29-19-10-13-22(30-2)21(17-19)24-23(26)14-9-18-7-11-20(12-8-18)31(27,28)25-15-5-3-4-6-16-25/h7-14,17H,3-6,15-16H2,1-2H3,(H,24,26)/b14-9+.
What are the key properties of (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(2,5-dimethoxyphenyl)prop-2-enamide?
(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(2,5-dimethoxyphenyl)prop-2-enamide has a molecular weight of 444.55 g/mol, XLogP of 3.92, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(2,5-dimethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 42992018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).