4-chloro-N-(2-cyano-4-pyridinyl)-3-cyclohexylsulfanylbenzamide

C19H18ClN3OS — CID 145366587

IUPAC4-chloro-N-(2-cyano-4-pyridinyl)-3-cyclohexylsulfanylbenzamide
SMILESN#Cc1cc(NC(=O)c2ccc(Cl)c(SC3CCCCC3)c2)ccn1
InChIInChI=1S/C19H18ClN3OS/c20-17-7-6-13(10-18(17)25-16-4-2-1-3-5-16)19(24)23-14-8-9-22-15(11-14)12-21/h6-11,16H,1-5H2,(H,22,23,24)
InChIKeyAATYLABBCKGOEX-UHFFFAOYSA-N
MW371.89 g/mol
LogP5.28
Rot. Bonds4

About 4-chloro-N-(2-cyano-4-pyridinyl)-3-cyclohexylsulfanylbenzamide

4-chloro-N-(2-cyano-4-pyridinyl)-3-cyclohexylsulfanylbenzamide (PubChem CID 145366587) has the molecular formula C19H18ClN3OS and a molecular weight of 371.89 g/mol. Its IUPAC name is 4-chloro-N-(2-cyano-4-pyridinyl)-3-cyclohexylsulfanylbenzamide.

Molecular Properties

Compound Name4-chloro-N-(2-cyano-4-pyridinyl)-3-cyclohexylsulfanylbenzamide
PubChem CID145366587
Molecular FormulaC19H18ClN3OS
Molecular Weight371.89 g/mol
Exact Mass371.09
IUPAC Name4-chloro-N-(2-cyano-4-pyridinyl)-3-cyclohexylsulfanylbenzamide
SMILESN#Cc1cc(NC(=O)c2ccc(Cl)c(SC3CCCCC3)c2)ccn1
InChIInChI=1S/C19H18ClN3OS/c20-17-7-6-13(10-18(17)25-16-4-2-1-3-5-16)19(24)23-14-8-9-22-15(11-14)12-21/h6-11,16H,1-5H2,(H,22,23,24)
InChIKeyAATYLABBCKGOEX-UHFFFAOYSA-N
XLogP5.28
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.89
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-3-cyclohexylsulfanyl-N-(3-fluorophenyl)benzamide
CID 145366635
N-(3-chloro-4-fluorophenyl)-3-cyclohexylsulfanyl-4-ethenylbenzamide
CID 121391197
2-cyano-N-cyclohexylpyridine-4-carboxamide
CID 90349653
N-(3-chloro-4-fluorophenyl)-3-cyclohexylsulfanyl-4-propylbenzamide
CID 121391204
N-(3-chloro-4-fluorophenyl)-4-fluoro-3-[(1S,3S)-3-hydroxycycloheptyl]sulfanylbenzamide
CID 121364104
4-chloro-3-(7-oxooxepan-3-yl)sulfanyl-N-(3,4,5-trifluorophenyl)benzamide
CID 147382689
4-chloro-3-(4-hydroxy-5-methylcycloheptyl)sulfanyl-N-(3,4,5-trifluorophenyl)benzamide;ethane
CID 145366742
4-chloro-3-[(3S,5R)-3,5-dihydroxycyclohexyl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide
CID 130397361
3-bromo-4-chloro-N-(2-chloro-4-pyridinyl)benzamide
CID 107999613
2-cyano-N-(2,4-dichlorophenyl)pyridine-4-carboxamide
CID 112523952
4-chloro-3-[(8-hydroxy-3-bicyclo[3.2.1]octanyl)sulfanyl]-N-(3,4,5-trifluorophenyl)benzamide
CID 130401598
1-(3-chloro-4-cyclohexylsulfanylphenyl)ethanone
CID 55223975

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(2-cyano-4-pyridinyl)-3-cyclohexylsulfanylbenzamide?
The IUPAC name of 4-chloro-N-(2-cyano-4-pyridinyl)-3-cyclohexylsulfanylbenzamide (CID 145366587) is 4-chloro-N-(2-cyano-4-pyridinyl)-3-cyclohexylsulfanylbenzamide.
What is the SMILES notation for 4-chloro-N-(2-cyano-4-pyridinyl)-3-cyclohexylsulfanylbenzamide?
The canonical SMILES for 4-chloro-N-(2-cyano-4-pyridinyl)-3-cyclohexylsulfanylbenzamide is N#Cc1cc(NC(=O)c2ccc(Cl)c(SC3CCCCC3)c2)ccn1.
What is the InChIKey of 4-chloro-N-(2-cyano-4-pyridinyl)-3-cyclohexylsulfanylbenzamide?
The InChIKey is AATYLABBCKGOEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3OS/c20-17-7-6-13(10-18(17)25-16-4-2-1-3-5-16)19(24)23-14-8-9-22-15(11-14)12-21/h6-11,16H,1-5H2,(H,22,23,24).
What are the key properties of 4-chloro-N-(2-cyano-4-pyridinyl)-3-cyclohexylsulfanylbenzamide?
4-chloro-N-(2-cyano-4-pyridinyl)-3-cyclohexylsulfanylbenzamide has a molecular weight of 371.89 g/mol, XLogP of 5.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(2-cyano-4-pyridinyl)-3-cyclohexylsulfanylbenzamide is sourced from PubChem (CID 145366587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).