4-chloro-N-(3-cyano-4-fluorophenyl)-3-(4-hydroxycyclohexyl)sulfonylbenzamide

C20H18ClFN2O4S — CID 130397505

IUPAC4-chloro-N-(3-cyano-4-fluorophenyl)-3-(4-hydroxycyclohexyl)sulfonylbenzamide
SMILESN#Cc1cc(NC(=O)c2ccc(Cl)c(S(=O)(=O)C3CCC(O)CC3)c2)ccc1F
InChIInChI=1S/C20H18ClFN2O4S/c21-17-7-1-12(20(26)24-14-2-8-18(22)13(9-14)11-23)10-19(17)29(27,28)16-5-3-15(25)4-6-16/h1-2,7-10,15-16,25H,3-6H2,(H,24,26)
InChIKeyIPPPRUYGWVAUBY-UHFFFAOYSA-N
MW436.89 g/mol
LogP3.68
Rot. Bonds4

About 4-chloro-N-(3-cyano-4-fluorophenyl)-3-(4-hydroxycyclohexyl)sulfonylbenzamide

4-chloro-N-(3-cyano-4-fluorophenyl)-3-(4-hydroxycyclohexyl)sulfonylbenzamide (PubChem CID 130397505) has the molecular formula C20H18ClFN2O4S and a molecular weight of 436.89 g/mol. Its IUPAC name is 4-chloro-N-(3-cyano-4-fluorophenyl)-3-(4-hydroxycyclohexyl)sulfonylbenzamide.

Molecular Properties

Compound Name4-chloro-N-(3-cyano-4-fluorophenyl)-3-(4-hydroxycyclohexyl)sulfonylbenzamide
PubChem CID130397505
Molecular FormulaC20H18ClFN2O4S
Molecular Weight436.89 g/mol
Exact Mass436.07
IUPAC Name4-chloro-N-(3-cyano-4-fluorophenyl)-3-(4-hydroxycyclohexyl)sulfonylbenzamide
SMILESN#Cc1cc(NC(=O)c2ccc(Cl)c(S(=O)(=O)C3CCC(O)CC3)c2)ccc1F
InChIInChI=1S/C20H18ClFN2O4S/c21-17-7-1-12(20(26)24-14-2-8-18(22)13(9-14)11-23)10-19(17)29(27,28)16-5-3-15(25)4-6-16/h1-2,7-10,15-16,25H,3-6H2,(H,24,26)
InChIKeyIPPPRUYGWVAUBY-UHFFFAOYSA-N
XLogP3.68
TPSA107.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.89
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-chloro-3-(3-hydroxycyclohexyl)sulfonyl-N-(3,4,5-trifluorophenyl)benzamide
CID 130425110
4-chloro-3-(1-methylpiperidin-4-yl)sulfonyl-N-(3,4,5-trifluorophenyl)benzamide
CID 130397526
2-amino-N-(4-chloro-3-cyanophenyl)-4-fluoro-5-(4-hydroxypiperidin-1-yl)sulfonylbenzamide
CID 162644771
4-chloro-N-[3-(difluoromethyl)-4-fluorophenyl]-3-[[(5R)-8-hydroxy-8-(hydroxymethyl)-3-bicyclo[3.2.1]octanyl]sulfonyl]benzamide
CID 166736072
4-chloro-N-(4-fluoro-3-methylphenyl)-3-[(6-hydroxy-6-methyl-3-bicyclo[3.1.1]heptanyl)sulfonyl]benzamide
CID 130425133
4-chloro-N-(3,4-difluorophenyl)-3-[[6-hydroxy-6-(hydroxymethyl)-3-bicyclo[3.1.1]heptanyl]sulfonyl]benzamide
CID 130425464
3-bromo-N-(3-cyano-4-fluorophenyl)-4-fluorobenzamide
CID 103707295
4-chloro-N-(3-chloro-4-cyanophenyl)-3-methylsulfonylbenzamide
CID 26699911
N-(3,4-difluorophenyl)-3-(3,6-dihydroxyazepan-1-yl)sulfonyl-4-fluorobenzamide
CID 123196073
4-chloro-3-[[(5S)-8,8-dimethyl-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
CID 137409721
N-(3-cyano-4-fluorophenyl)-2-oxo-1H-pyridine-4-carboxamide
CID 103765200
(3R,5R,6S,8R)-3-[2-chloro-5-[(3,4-difluorophenyl)carbamoyl]phenyl]sulfonyl-8-hydroxy-6-methylbicyclo[3.2.1]octane-8-carboxylic acid
CID 174096161

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(3-cyano-4-fluorophenyl)-3-(4-hydroxycyclohexyl)sulfonylbenzamide?
The IUPAC name of 4-chloro-N-(3-cyano-4-fluorophenyl)-3-(4-hydroxycyclohexyl)sulfonylbenzamide (CID 130397505) is 4-chloro-N-(3-cyano-4-fluorophenyl)-3-(4-hydroxycyclohexyl)sulfonylbenzamide.
What is the SMILES notation for 4-chloro-N-(3-cyano-4-fluorophenyl)-3-(4-hydroxycyclohexyl)sulfonylbenzamide?
The canonical SMILES for 4-chloro-N-(3-cyano-4-fluorophenyl)-3-(4-hydroxycyclohexyl)sulfonylbenzamide is N#Cc1cc(NC(=O)c2ccc(Cl)c(S(=O)(=O)C3CCC(O)CC3)c2)ccc1F.
What is the InChIKey of 4-chloro-N-(3-cyano-4-fluorophenyl)-3-(4-hydroxycyclohexyl)sulfonylbenzamide?
The InChIKey is IPPPRUYGWVAUBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClFN2O4S/c21-17-7-1-12(20(26)24-14-2-8-18(22)13(9-14)11-23)10-19(17)29(27,28)16-5-3-15(25)4-6-16/h1-2,7-10,15-16,25H,3-6H2,(H,24,26).
What are the key properties of 4-chloro-N-(3-cyano-4-fluorophenyl)-3-(4-hydroxycyclohexyl)sulfonylbenzamide?
4-chloro-N-(3-cyano-4-fluorophenyl)-3-(4-hydroxycyclohexyl)sulfonylbenzamide has a molecular weight of 436.89 g/mol, XLogP of 3.68, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(3-cyano-4-fluorophenyl)-3-(4-hydroxycyclohexyl)sulfonylbenzamide is sourced from PubChem (CID 130397505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).