N-(3-chloro-4-fluorophenyl)-3-(4-hydroxycyclohexyl)sulfanyl-4-methylbenzamide

C20H21ClFNO2S — CID 121370731

IUPACN-(3-chloro-4-fluorophenyl)-3-(4-hydroxycyclohexyl)sulfanyl-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2ccc(F)c(Cl)c2)cc1SC1CCC(O)CC1
InChIInChI=1S/C20H21ClFNO2S/c1-12-2-3-13(10-19(12)26-16-7-5-15(24)6-8-16)20(25)23-14-4-9-18(22)17(21)11-14/h2-4,9-11,15-16,24H,5-8H2,1H3,(H,23,25)
InChIKeyFQYBBTLAMSZAEI-UHFFFAOYSA-N
MW393.91 g/mol
LogP5.44
Rot. Bonds4

About N-(3-chloro-4-fluorophenyl)-3-(4-hydroxycyclohexyl)sulfanyl-4-methylbenzamide

N-(3-chloro-4-fluorophenyl)-3-(4-hydroxycyclohexyl)sulfanyl-4-methylbenzamide (PubChem CID 121370731) has the molecular formula C20H21ClFNO2S and a molecular weight of 393.91 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-3-(4-hydroxycyclohexyl)sulfanyl-4-methylbenzamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-3-(4-hydroxycyclohexyl)sulfanyl-4-methylbenzamide
PubChem CID121370731
Molecular FormulaC20H21ClFNO2S
Molecular Weight393.91 g/mol
Exact Mass393.10
IUPAC NameN-(3-chloro-4-fluorophenyl)-3-(4-hydroxycyclohexyl)sulfanyl-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2ccc(F)c(Cl)c2)cc1SC1CCC(O)CC1
InChIInChI=1S/C20H21ClFNO2S/c1-12-2-3-13(10-19(12)26-16-7-5-15(24)6-8-16)20(25)23-14-4-9-18(22)17(21)11-14/h2-4,9-11,15-16,24H,5-8H2,1H3,(H,23,25)
InChIKeyFQYBBTLAMSZAEI-UHFFFAOYSA-N
XLogP5.44
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.91
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N-(3-chloro-4-fluorophenyl)-3-(4-hydroxycyclohexyl)sulfanyl-4-methylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(3-chloro-4-fluorophenyl)-4-fluoro-3-[(1S,3S)-3-hydroxycycloheptyl]sulfanylbenzamide
CID 121364104
3-[5-[(3-chloro-4-fluorophenyl)carbamoyl]-2-fluorophenyl]sulfanylcyclopentane-1-carboxylic acid
CID 121364084
N-(3-chloro-4-fluorophenyl)-3-cyclohexylsulfanyl-4-propylbenzamide
CID 121391204
N-(3-chloro-4-fluorophenyl)-4-fluoro-3-methylbenzamide;formaldehyde
CID 144890602
N-(3-chloro-4-fluorophenyl)-3-cyclohexylsulfanyl-4-ethenylbenzamide
CID 121391197
4-chloro-3-(4-hydroxycycloheptyl)sulfanyl-N-(3,4,5-trifluorophenyl)benzamide
CID 130425070
N-(3-chloro-4-fluorophenyl)-4-iodo-3-(oxolan-3-ylsulfanyl)benzamide
CID 121391201
N-(3-chloro-4-fluorophenyl)-3-(3,3-dimethylcyclohexyl)sulfanyl-4-iodobenzamide
CID 121391203
3-(4-acetylcyclohexyl)sulfanyl-N-(3,4-difluorophenyl)-4-fluorobenzamide
CID 121370673
N-(3-chloro-4-fluorophenyl)-4-hydrazinyl-3-methylbenzamide
CID 63211979
4-[2-fluoro-5-[(4-fluoro-3-methylphenyl)carbamoyl]phenyl]sulfanyl-1-methylcyclohexane-1-carboxylic acid
CID 121370711
4-chloro-3-[(3R)-3-hydroxycyclopentyl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide;ethane;propane
CID 145366626

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-3-(4-hydroxycyclohexyl)sulfanyl-4-methylbenzamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-3-(4-hydroxycyclohexyl)sulfanyl-4-methylbenzamide (CID 121370731) is N-(3-chloro-4-fluorophenyl)-3-(4-hydroxycyclohexyl)sulfanyl-4-methylbenzamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-3-(4-hydroxycyclohexyl)sulfanyl-4-methylbenzamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-3-(4-hydroxycyclohexyl)sulfanyl-4-methylbenzamide is Cc1ccc(C(=O)Nc2ccc(F)c(Cl)c2)cc1SC1CCC(O)CC1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-3-(4-hydroxycyclohexyl)sulfanyl-4-methylbenzamide?
The InChIKey is FQYBBTLAMSZAEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClFNO2S/c1-12-2-3-13(10-19(12)26-16-7-5-15(24)6-8-16)20(25)23-14-4-9-18(22)17(21)11-14/h2-4,9-11,15-16,24H,5-8H2,1H3,(H,23,25).
What are the key properties of N-(3-chloro-4-fluorophenyl)-3-(4-hydroxycyclohexyl)sulfanyl-4-methylbenzamide?
N-(3-chloro-4-fluorophenyl)-3-(4-hydroxycyclohexyl)sulfanyl-4-methylbenzamide has a molecular weight of 393.91 g/mol, XLogP of 5.44, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-3-(4-hydroxycyclohexyl)sulfanyl-4-methylbenzamide is sourced from PubChem (CID 121370731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).