2-chloro-N-[3-[(E)-2-cyano-2-(4-fluorophenyl)sulfonylethenyl]phenyl]benzamide

C22H14ClFN2O3S — CID 2096617

IUPAC2-chloro-N-[3-[(E)-2-cyano-2-(4-fluorophenyl)sulfonylethenyl]phenyl]benzamide
SMILESN#C/C(=C\c1cccc(NC(=O)c2ccccc2Cl)c1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C22H14ClFN2O3S/c23-21-7-2-1-6-20(21)22(27)26-17-5-3-4-15(12-17)13-19(14-25)30(28,29)18-10-8-16(24)9-11-18/h1-13H,(H,26,27)/b19-13+
InChIKeyJPWBEQNNRNVLHI-CPNJWEJPSA-N
MW440.88 g/mol
LogP5.07
Rot. Bonds5

About 2-chloro-N-[3-[(E)-2-cyano-2-(4-fluorophenyl)sulfonylethenyl]phenyl]benzamide

2-chloro-N-[3-[(E)-2-cyano-2-(4-fluorophenyl)sulfonylethenyl]phenyl]benzamide (PubChem CID 2096617) has the molecular formula C22H14ClFN2O3S and a molecular weight of 440.88 g/mol. Its IUPAC name is 2-chloro-N-[3-[(E)-2-cyano-2-(4-fluorophenyl)sulfonylethenyl]phenyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[3-[(E)-2-cyano-2-(4-fluorophenyl)sulfonylethenyl]phenyl]benzamide
PubChem CID2096617
Molecular FormulaC22H14ClFN2O3S
Molecular Weight440.88 g/mol
Exact Mass440.04
IUPAC Name2-chloro-N-[3-[(E)-2-cyano-2-(4-fluorophenyl)sulfonylethenyl]phenyl]benzamide
SMILESN#C/C(=C\c1cccc(NC(=O)c2ccccc2Cl)c1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C22H14ClFN2O3S/c23-21-7-2-1-6-20(21)22(27)26-17-5-3-4-15(12-17)13-19(14-25)30(28,29)18-10-8-16(24)9-11-18/h1-13H,(H,26,27)/b19-13+
InChIKeyJPWBEQNNRNVLHI-CPNJWEJPSA-N
XLogP5.07
TPSA87.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.88
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[3-[2-cyano-2-(4-fluorophenyl)sulfonylethenyl]phenyl]-2-(4-fluorophenyl)sulfonylprop-2-enenitrile
CID 5094022
2-(4-fluorophenyl)sulfonyl-3-(3-methylphenyl)prop-2-enenitrile
CID 4017594
2-chloro-N-[3-[(E)-2-cyano-4,4-dimethyl-3-oxopent-1-enyl]phenyl]benzamide
CID 7911600
(E)-2-(4-chlorophenyl)sulfonyl-3-(3-hydroxyphenyl)prop-2-enenitrile
CID 715458
(Z)-2-(4-chlorophenyl)sulfonyl-3-(3-hydroxyphenyl)prop-2-enenitrile
CID 715460
2-chloro-N-[3-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]phenyl]benzamide
CID 7911773
2-chloro-N-[3-[2-cyano-3-oxo-3-(2-phenoxyanilino)prop-1-enyl]phenyl]benzamide
CID 3901956
(E)-2-(4-chlorophenyl)sulfonyl-3-(3,4-difluorophenyl)prop-2-enenitrile
CID 35770946
2-chloro-N-[3-[(E)-2-cyano-2-(4-methyl-1,3-thiazol-2-yl)ethenyl]phenyl]benzamide
CID 9212252
N-(3-acetamidophenyl)-2-chlorobenzamide
CID 792012
2-chloro-N-[3-[(1,3-dioxoinden-2-ylidene)methyl]phenyl]benzamide
CID 7946519
(E)-2-(4-fluorophenyl)sulfonyl-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enenitrile
CID 22000595

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-[(E)-2-cyano-2-(4-fluorophenyl)sulfonylethenyl]phenyl]benzamide?
The IUPAC name of 2-chloro-N-[3-[(E)-2-cyano-2-(4-fluorophenyl)sulfonylethenyl]phenyl]benzamide (CID 2096617) is 2-chloro-N-[3-[(E)-2-cyano-2-(4-fluorophenyl)sulfonylethenyl]phenyl]benzamide.
What is the SMILES notation for 2-chloro-N-[3-[(E)-2-cyano-2-(4-fluorophenyl)sulfonylethenyl]phenyl]benzamide?
The canonical SMILES for 2-chloro-N-[3-[(E)-2-cyano-2-(4-fluorophenyl)sulfonylethenyl]phenyl]benzamide is N#C/C(=C\c1cccc(NC(=O)c2ccccc2Cl)c1)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 2-chloro-N-[3-[(E)-2-cyano-2-(4-fluorophenyl)sulfonylethenyl]phenyl]benzamide?
The InChIKey is JPWBEQNNRNVLHI-CPNJWEJPSA-N. The full InChI is InChI=1S/C22H14ClFN2O3S/c23-21-7-2-1-6-20(21)22(27)26-17-5-3-4-15(12-17)13-19(14-25)30(28,29)18-10-8-16(24)9-11-18/h1-13H,(H,26,27)/b19-13+.
What are the key properties of 2-chloro-N-[3-[(E)-2-cyano-2-(4-fluorophenyl)sulfonylethenyl]phenyl]benzamide?
2-chloro-N-[3-[(E)-2-cyano-2-(4-fluorophenyl)sulfonylethenyl]phenyl]benzamide has a molecular weight of 440.88 g/mol, XLogP of 5.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-[(E)-2-cyano-2-(4-fluorophenyl)sulfonylethenyl]phenyl]benzamide is sourced from PubChem (CID 2096617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).