(E)-N-[2-chloro-5-[(3-chlorophenyl)sulfamoyl]phenyl]-2-cyano-3-phenylprop-2-enamide

C22H15Cl2N3O3S — CID 6259731

IUPAC(E)-N-[2-chloro-5-[(3-chlorophenyl)sulfamoyl]phenyl]-2-cyano-3-phenylprop-2-enamide
SMILESN#C/C(=C\c1ccccc1)C(=O)Nc1cc(S(=O)(=O)Nc2cccc(Cl)c2)ccc1Cl
InChIInChI=1S/C22H15Cl2N3O3S/c23-17-7-4-8-18(12-17)27-31(29,30)19-9-10-20(24)21(13-19)26-22(28)16(14-25)11-15-5-2-1-3-6-15/h1-13,27H,(H,26,28)/b16-11+
InChIKeyZKHZSHRZUMZYOD-LFIBNONCSA-N
MW472.35 g/mol
LogP5.34
Rot. Bonds6

About (E)-N-[2-chloro-5-[(3-chlorophenyl)sulfamoyl]phenyl]-2-cyano-3-phenylprop-2-enamide

(E)-N-[2-chloro-5-[(3-chlorophenyl)sulfamoyl]phenyl]-2-cyano-3-phenylprop-2-enamide (PubChem CID 6259731) has the molecular formula C22H15Cl2N3O3S and a molecular weight of 472.35 g/mol. Its IUPAC name is (E)-N-[2-chloro-5-[(3-chlorophenyl)sulfamoyl]phenyl]-2-cyano-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-chloro-5-[(3-chlorophenyl)sulfamoyl]phenyl]-2-cyano-3-phenylprop-2-enamide
PubChem CID6259731
Molecular FormulaC22H15Cl2N3O3S
Molecular Weight472.35 g/mol
Exact Mass471.02
IUPAC Name(E)-N-[2-chloro-5-[(3-chlorophenyl)sulfamoyl]phenyl]-2-cyano-3-phenylprop-2-enamide
SMILESN#C/C(=C\c1ccccc1)C(=O)Nc1cc(S(=O)(=O)Nc2cccc(Cl)c2)ccc1Cl
InChIInChI=1S/C22H15Cl2N3O3S/c23-17-7-4-8-18(12-17)27-31(29,30)19-9-10-20(24)21(13-19)26-22(28)16(14-25)11-15-5-2-1-3-6-15/h1-13,27H,(H,26,28)/b16-11+
InChIKeyZKHZSHRZUMZYOD-LFIBNONCSA-N
XLogP5.34
TPSA99.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.35
LogP ≤ 55.34
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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Related Compounds

2-cyano-N-[2-[(2-cyano-3-phenylprop-2-enoyl)amino]-4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-3-phenylprop-2-enamide
CID 5015167
N-(3-chlorophenyl)-2-cyano-3-phenylprop-2-enamide
CID 3278531
2-cyano-N-(2,5-dichlorophenyl)-3-[4-(N-phenylanilino)phenyl]prop-2-enamide
CID 3314211
(E)-N-(3-chlorophenyl)-2-cyano-3-(4-hydroxyphenyl)prop-2-enamide
CID 21206054
3-[[(Z)-2-cyano-3-(2,5-dichloroanilino)-3-oxoprop-1-enyl]amino]benzenesulfonic acid
CID 108825380
(E)-2-cyano-N-(2,5-dichlorophenyl)-3-(4-methylphenyl)prop-2-enamide
CID 6213837
(E)-3-(3-bromophenyl)-N-(3-chlorophenyl)-2-cyanoprop-2-enamide
CID 27129765
(Z)-3-(2-chloroanilino)-N-(3-chlorophenyl)-2-cyanoprop-2-enamide
CID 46920704
(E)-N-(3-chloro-4-fluorophenyl)-2-cyano-3-phenylprop-2-enamide
CID 35728453
N-[5-[(3-chlorophenyl)sulfamoyl]-2-hydroxyphenyl]benzamide
CID 36925968
(E)-3-(1,3-benzodioxol-5-yl)-N-[2-[[(E)-3-(1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoyl]amino]-4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-2-cyanoprop-2-enamide
CID 42954761
(E)-3-(2-chloro-6-fluorophenyl)-N-(3-chlorophenyl)-2-cyanoprop-2-enamide
CID 40598329

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-chloro-5-[(3-chlorophenyl)sulfamoyl]phenyl]-2-cyano-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-[2-chloro-5-[(3-chlorophenyl)sulfamoyl]phenyl]-2-cyano-3-phenylprop-2-enamide (CID 6259731) is (E)-N-[2-chloro-5-[(3-chlorophenyl)sulfamoyl]phenyl]-2-cyano-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-[2-chloro-5-[(3-chlorophenyl)sulfamoyl]phenyl]-2-cyano-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-[2-chloro-5-[(3-chlorophenyl)sulfamoyl]phenyl]-2-cyano-3-phenylprop-2-enamide is N#C/C(=C\c1ccccc1)C(=O)Nc1cc(S(=O)(=O)Nc2cccc(Cl)c2)ccc1Cl.
What is the InChIKey of (E)-N-[2-chloro-5-[(3-chlorophenyl)sulfamoyl]phenyl]-2-cyano-3-phenylprop-2-enamide?
The InChIKey is ZKHZSHRZUMZYOD-LFIBNONCSA-N. The full InChI is InChI=1S/C22H15Cl2N3O3S/c23-17-7-4-8-18(12-17)27-31(29,30)19-9-10-20(24)21(13-19)26-22(28)16(14-25)11-15-5-2-1-3-6-15/h1-13,27H,(H,26,28)/b16-11+.
What are the key properties of (E)-N-[2-chloro-5-[(3-chlorophenyl)sulfamoyl]phenyl]-2-cyano-3-phenylprop-2-enamide?
(E)-N-[2-chloro-5-[(3-chlorophenyl)sulfamoyl]phenyl]-2-cyano-3-phenylprop-2-enamide has a molecular weight of 472.35 g/mol, XLogP of 5.34, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-chloro-5-[(3-chlorophenyl)sulfamoyl]phenyl]-2-cyano-3-phenylprop-2-enamide is sourced from PubChem (CID 6259731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).