(E)-N-[2-(azepan-1-yl)phenyl]-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide

C25H31N3O4S — CID 24652753

IUPAC(E)-N-[2-(azepan-1-yl)phenyl]-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1ccccc1N1CCCCCC1
InChIInChI=1S/C25H31N3O4S/c29-25(26-23-7-3-4-8-24(23)27-15-5-1-2-6-16-27)14-11-21-9-12-22(13-10-21)33(30,31)28-17-19-32-20-18-28/h3-4,7-14H,1-2,5-6,15-20H2,(H,26,29)/b14-11+
InChIKeyVWSATOAYIGWLDE-SDNWHVSQSA-N
MW469.61 g/mol
LogP3.74
Rot. Bonds6

About (E)-N-[2-(azepan-1-yl)phenyl]-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide

(E)-N-[2-(azepan-1-yl)phenyl]-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide (PubChem CID 24652753) has the molecular formula C25H31N3O4S and a molecular weight of 469.61 g/mol. Its IUPAC name is (E)-N-[2-(azepan-1-yl)phenyl]-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(azepan-1-yl)phenyl]-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide
PubChem CID24652753
Molecular FormulaC25H31N3O4S
Molecular Weight469.61 g/mol
Exact Mass469.20
IUPAC Name(E)-N-[2-(azepan-1-yl)phenyl]-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1ccccc1N1CCCCCC1
InChIInChI=1S/C25H31N3O4S/c29-25(26-23-7-3-4-8-24(23)27-15-5-1-2-6-16-27)14-11-21-9-12-22(13-10-21)33(30,31)28-17-19-32-20-18-28/h3-4,7-14H,1-2,5-6,15-20H2,(H,26,29)/b14-11+
InChIKeyVWSATOAYIGWLDE-SDNWHVSQSA-N
XLogP3.74
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.61
LogP ≤ 53.74
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

N-(2-chlorophenyl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 71904558
methyl 3-[[(E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoyl]amino]-4-pyrrolidin-1-ylbenzoate
CID 55516644
(E)-N-(2-morpholin-4-ylphenyl)-3-phenylprop-2-enamide
CID 6253583
(E)-N-(5-morpholin-4-ylsulfonyl-2-piperidin-1-ylphenyl)-3-pyridin-2-ylprop-2-enamide
CID 55736429
3-(4-methylphenyl)-N-(2-morpholin-4-yl-5-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 4620273
(Z)-N-(4-morpholin-4-ylsulfonylphenyl)-3-phenylprop-2-enamide
CID 2139660
(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)prop-2-enamide
CID 24585839
N-(2,6-difluorophenyl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 76859964
3-(2-chlorophenyl)-N-(2-morpholin-4-yl-5-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 3529783
(E)-3-(3,4-dichlorophenyl)-N-(2-morpholin-4-ylphenyl)prop-2-enamide
CID 18227019
(E)-N-(2-morpholin-4-ylphenyl)-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 1291388
(E)-N-(2,5-difluorophenyl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 2386809

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(azepan-1-yl)phenyl]-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[2-(azepan-1-yl)phenyl]-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide (CID 24652753) is (E)-N-[2-(azepan-1-yl)phenyl]-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[2-(azepan-1-yl)phenyl]-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[2-(azepan-1-yl)phenyl]-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide is O=C(/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1ccccc1N1CCCCCC1.
What is the InChIKey of (E)-N-[2-(azepan-1-yl)phenyl]-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide?
The InChIKey is VWSATOAYIGWLDE-SDNWHVSQSA-N. The full InChI is InChI=1S/C25H31N3O4S/c29-25(26-23-7-3-4-8-24(23)27-15-5-1-2-6-16-27)14-11-21-9-12-22(13-10-21)33(30,31)28-17-19-32-20-18-28/h3-4,7-14H,1-2,5-6,15-20H2,(H,26,29)/b14-11+.
What are the key properties of (E)-N-[2-(azepan-1-yl)phenyl]-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide?
(E)-N-[2-(azepan-1-yl)phenyl]-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide has a molecular weight of 469.61 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(azepan-1-yl)phenyl]-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide is sourced from PubChem (CID 24652753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).