(E)-2-(benzenesulfonyl)-3-(3-phenoxyphenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide

C27H22N2O4S — CID 1330387

IUPAC(E)-2-(benzenesulfonyl)-3-(3-phenoxyphenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide
SMILESO=C(NCc1cccnc1)/C(=C\c1cccc(Oc2ccccc2)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C27H22N2O4S/c30-27(29-20-22-10-8-16-28-19-22)26(34(31,32)25-14-5-2-6-15-25)18-21-9-7-13-24(17-21)33-23-11-3-1-4-12-23/h1-19H,20H2,(H,29,30)/b26-18+
InChIKeyCDSCPDODWIMWPB-NLRVBDNBSA-N
MW470.55 g/mol
LogP5.01
Rot. Bonds8

About (E)-2-(benzenesulfonyl)-3-(3-phenoxyphenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide

(E)-2-(benzenesulfonyl)-3-(3-phenoxyphenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide (PubChem CID 1330387) has the molecular formula C27H22N2O4S and a molecular weight of 470.55 g/mol. Its IUPAC name is (E)-2-(benzenesulfonyl)-3-(3-phenoxyphenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-(benzenesulfonyl)-3-(3-phenoxyphenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide
PubChem CID1330387
Molecular FormulaC27H22N2O4S
Molecular Weight470.55 g/mol
Exact Mass470.13
IUPAC Name(E)-2-(benzenesulfonyl)-3-(3-phenoxyphenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide
SMILESO=C(NCc1cccnc1)/C(=C\c1cccc(Oc2ccccc2)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C27H22N2O4S/c30-27(29-20-22-10-8-16-28-19-22)26(34(31,32)25-14-5-2-6-15-25)18-21-9-7-13-24(17-21)33-23-11-3-1-4-12-23/h1-19H,20H2,(H,29,30)/b26-18+
InChIKeyCDSCPDODWIMWPB-NLRVBDNBSA-N
XLogP5.01
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.55
LogP ≤ 55.01
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

2-[4-(Benzyl-methyl-sulfamoyl)-phenoxy]-N-pyridin-3-ylmethyl-acetamide
CID 1092926
(E)-N-[6-[3-[(4-phenoxyphenyl)sulfamoyl]phenyl]hexyl]-3-pyridin-3-ylprop-2-enamide
CID 155543775
N-[(3-methoxyphenyl)methyl]-2-phenylsulfanylpyridine-3-carboxamide
CID 18153484
(E)-3-pyridin-3-yl-N-[4-[2-(trifluoromethoxy)phenyl]sulfonylphenyl]prop-2-enamide
CID 70675733
(E)-N-[4-(4-propan-2-yloxyphenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide
CID 70978346
(E)-N-[4-(4-ethoxy-3-fluorophenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide
CID 70978364
(E)-N-[4-(4-methoxy-3-methylphenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide
CID 70978396
(E)-N-[4-(2-methoxy-5-propan-2-ylphenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide
CID 70978580
(E)-N-[4-(3-methoxyphenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide
CID 70978595
(E)-3-pyridin-3-yl-N-[4-[3-(trifluoromethoxy)phenyl]sulfonylphenyl]prop-2-enamide
CID 70978662
(E)-N-[4-(3-fluoro-5-methoxyphenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide
CID 70978665
(E)-N-[4-(5-fluoro-2-methoxyphenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide
CID 70978678

Frequently Asked Questions

What is the IUPAC name of (E)-2-(benzenesulfonyl)-3-(3-phenoxyphenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide?
The IUPAC name of (E)-2-(benzenesulfonyl)-3-(3-phenoxyphenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide (CID 1330387) is (E)-2-(benzenesulfonyl)-3-(3-phenoxyphenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide.
What is the SMILES notation for (E)-2-(benzenesulfonyl)-3-(3-phenoxyphenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide?
The canonical SMILES for (E)-2-(benzenesulfonyl)-3-(3-phenoxyphenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide is O=C(NCc1cccnc1)/C(=C\c1cccc(Oc2ccccc2)c1)S(=O)(=O)c1ccccc1.
What is the InChIKey of (E)-2-(benzenesulfonyl)-3-(3-phenoxyphenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide?
The InChIKey is CDSCPDODWIMWPB-NLRVBDNBSA-N. The full InChI is InChI=1S/C27H22N2O4S/c30-27(29-20-22-10-8-16-28-19-22)26(34(31,32)25-14-5-2-6-15-25)18-21-9-7-13-24(17-21)33-23-11-3-1-4-12-23/h1-19H,20H2,(H,29,30)/b26-18+.
What are the key properties of (E)-2-(benzenesulfonyl)-3-(3-phenoxyphenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide?
(E)-2-(benzenesulfonyl)-3-(3-phenoxyphenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide has a molecular weight of 470.55 g/mol, XLogP of 5.01, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(benzenesulfonyl)-3-(3-phenoxyphenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide is sourced from PubChem (CID 1330387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).