(E)-3-(2-chlorophenyl)-2-cyano-N-(4-sulfamoylphenyl)prop-2-enamide

C16H12ClN3O3S — CID 2520594

IUPAC(E)-3-(2-chlorophenyl)-2-cyano-N-(4-sulfamoylphenyl)prop-2-enamide
SMILESN#C/C(=C\c1ccccc1Cl)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C16H12ClN3O3S/c17-15-4-2-1-3-11(15)9-12(10-18)16(21)20-13-5-7-14(8-6-13)24(19,22)23/h1-9H,(H,20,21)(H2,19,22,23)/b12-9+
InChIKeyQVZVTKGJWKKFND-FMIVXFBMSA-N
MW361.81 g/mol
LogP2.53
Rot. Bonds4

About (E)-3-(2-chlorophenyl)-2-cyano-N-(4-sulfamoylphenyl)prop-2-enamide

(E)-3-(2-chlorophenyl)-2-cyano-N-(4-sulfamoylphenyl)prop-2-enamide (PubChem CID 2520594) has the molecular formula C16H12ClN3O3S and a molecular weight of 361.81 g/mol. Its IUPAC name is (E)-3-(2-chlorophenyl)-2-cyano-N-(4-sulfamoylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-chlorophenyl)-2-cyano-N-(4-sulfamoylphenyl)prop-2-enamide
PubChem CID2520594
Molecular FormulaC16H12ClN3O3S
Molecular Weight361.81 g/mol
Exact Mass361.03
IUPAC Name(E)-3-(2-chlorophenyl)-2-cyano-N-(4-sulfamoylphenyl)prop-2-enamide
SMILESN#C/C(=C\c1ccccc1Cl)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C16H12ClN3O3S/c17-15-4-2-1-3-11(15)9-12(10-18)16(21)20-13-5-7-14(8-6-13)24(19,22)23/h1-9H,(H,20,21)(H2,19,22,23)/b12-9+
InChIKeyQVZVTKGJWKKFND-FMIVXFBMSA-N
XLogP2.53
TPSA113.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.81
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-chlorophenyl)-2-cyano-N-(4-sulfamoylphenyl)prop-2-enamide?
The IUPAC name of (E)-3-(2-chlorophenyl)-2-cyano-N-(4-sulfamoylphenyl)prop-2-enamide (CID 2520594) is (E)-3-(2-chlorophenyl)-2-cyano-N-(4-sulfamoylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(2-chlorophenyl)-2-cyano-N-(4-sulfamoylphenyl)prop-2-enamide?
The canonical SMILES for (E)-3-(2-chlorophenyl)-2-cyano-N-(4-sulfamoylphenyl)prop-2-enamide is N#C/C(=C\c1ccccc1Cl)C(=O)Nc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of (E)-3-(2-chlorophenyl)-2-cyano-N-(4-sulfamoylphenyl)prop-2-enamide?
The InChIKey is QVZVTKGJWKKFND-FMIVXFBMSA-N. The full InChI is InChI=1S/C16H12ClN3O3S/c17-15-4-2-1-3-11(15)9-12(10-18)16(21)20-13-5-7-14(8-6-13)24(19,22)23/h1-9H,(H,20,21)(H2,19,22,23)/b12-9+.
What are the key properties of (E)-3-(2-chlorophenyl)-2-cyano-N-(4-sulfamoylphenyl)prop-2-enamide?
(E)-3-(2-chlorophenyl)-2-cyano-N-(4-sulfamoylphenyl)prop-2-enamide has a molecular weight of 361.81 g/mol, XLogP of 2.53, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-chlorophenyl)-2-cyano-N-(4-sulfamoylphenyl)prop-2-enamide is sourced from PubChem (CID 2520594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).