3-(4-acetylcyclohexyl)sulfanyl-N-(3,4-difluorophenyl)-4-fluorobenzamide

C21H20F3NO2S — CID 121370673

IUPAC3-(4-acetylcyclohexyl)sulfanyl-N-(3,4-difluorophenyl)-4-fluorobenzamide
SMILESCC(=O)C1CCC(Sc2cc(C(=O)Nc3ccc(F)c(F)c3)ccc2F)CC1
InChIInChI=1S/C21H20F3NO2S/c1-12(26)13-2-6-16(7-3-13)28-20-10-14(4-8-18(20)23)21(27)25-15-5-9-17(22)19(24)11-15/h4-5,8-11,13,16H,2-3,6-7H2,1H3,(H,25,27)
InChIKeyYLLORQHBHPRGRK-UHFFFAOYSA-N
MW407.46 g/mol
LogP5.60
Rot. Bonds5

About 3-(4-acetylcyclohexyl)sulfanyl-N-(3,4-difluorophenyl)-4-fluorobenzamide

3-(4-acetylcyclohexyl)sulfanyl-N-(3,4-difluorophenyl)-4-fluorobenzamide (PubChem CID 121370673) has the molecular formula C21H20F3NO2S and a molecular weight of 407.46 g/mol. Its IUPAC name is 3-(4-acetylcyclohexyl)sulfanyl-N-(3,4-difluorophenyl)-4-fluorobenzamide.

Molecular Properties

Compound Name3-(4-acetylcyclohexyl)sulfanyl-N-(3,4-difluorophenyl)-4-fluorobenzamide
PubChem CID121370673
Molecular FormulaC21H20F3NO2S
Molecular Weight407.46 g/mol
Exact Mass407.12
IUPAC Name3-(4-acetylcyclohexyl)sulfanyl-N-(3,4-difluorophenyl)-4-fluorobenzamide
SMILESCC(=O)C1CCC(Sc2cc(C(=O)Nc3ccc(F)c(F)c3)ccc2F)CC1
InChIInChI=1S/C21H20F3NO2S/c1-12(26)13-2-6-16(7-3-13)28-20-10-14(4-8-18(20)23)21(27)25-15-5-9-17(22)19(24)11-15/h4-5,8-11,13,16H,2-3,6-7H2,1H3,(H,25,27)
InChIKeyYLLORQHBHPRGRK-UHFFFAOYSA-N
XLogP5.60
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.46
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-(4-acetylcyclohexyl)sulfanyl-N-(3,4-difluorophenyl)-4-fluorobenzamide 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

3-[5-[(3-chloro-4-fluorophenyl)carbamoyl]-2-fluorophenyl]sulfanylcyclopentane-1-carboxylic acid
CID 121364084
4-[2-fluoro-5-[(4-fluoro-3-methylphenyl)carbamoyl]phenyl]sulfanyl-1-methylcyclohexane-1-carboxylic acid
CID 121370711
N-(3-chloro-4-fluorophenyl)-3-(4-hydroxycyclohexyl)sulfanyl-4-methylbenzamide
CID 121370731
N-(3,4-difluorophenyl)-4-fluoro-3-(1-methylcyclobutyl)sulfanylbenzamide
CID 145095071
N-(3-chloro-4-fluorophenyl)-4-fluoro-3-[(1S,3S)-3-hydroxycycloheptyl]sulfanylbenzamide
CID 121364104
2-[3-[2-fluoro-5-[(4-fluoro-3-hydroxyphenyl)carbamoyl]phenyl]sulfanylcyclopentyl]acetic acid
CID 163810770
N-(3-chloro-4-fluorophenyl)-3-cyclohexylsulfanyl-4-propylbenzamide
CID 121391204
4-chloro-N-(3,4-difluorophenyl)-3-(3-hydroxy-3-prop-2-enylcyclobutyl)sulfanylbenzamide
CID 142538086
N-(3,4-difluorophenyl)naphthalene-2-carboxamide
CID 7771728
1-N-(3,4-difluorophenyl)-4-N-propan-2-ylbenzene-1,4-dicarboxamide
CID 109043255
4-chloro-3-(4-hydroxy-5-methylcycloheptyl)sulfanyl-N-(3,4,5-trifluorophenyl)benzamide;ethane
CID 145366742
3-(4-hydroxycyclohexyl)sulfanyl-4-propyl-N-(3,4,5-trifluorophenyl)benzamide
CID 121391213

Frequently Asked Questions

What is the IUPAC name of 3-(4-acetylcyclohexyl)sulfanyl-N-(3,4-difluorophenyl)-4-fluorobenzamide?
The IUPAC name of 3-(4-acetylcyclohexyl)sulfanyl-N-(3,4-difluorophenyl)-4-fluorobenzamide (CID 121370673) is 3-(4-acetylcyclohexyl)sulfanyl-N-(3,4-difluorophenyl)-4-fluorobenzamide.
What is the SMILES notation for 3-(4-acetylcyclohexyl)sulfanyl-N-(3,4-difluorophenyl)-4-fluorobenzamide?
The canonical SMILES for 3-(4-acetylcyclohexyl)sulfanyl-N-(3,4-difluorophenyl)-4-fluorobenzamide is CC(=O)C1CCC(Sc2cc(C(=O)Nc3ccc(F)c(F)c3)ccc2F)CC1.
What is the InChIKey of 3-(4-acetylcyclohexyl)sulfanyl-N-(3,4-difluorophenyl)-4-fluorobenzamide?
The InChIKey is YLLORQHBHPRGRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3NO2S/c1-12(26)13-2-6-16(7-3-13)28-20-10-14(4-8-18(20)23)21(27)25-15-5-9-17(22)19(24)11-15/h4-5,8-11,13,16H,2-3,6-7H2,1H3,(H,25,27).
What are the key properties of 3-(4-acetylcyclohexyl)sulfanyl-N-(3,4-difluorophenyl)-4-fluorobenzamide?
3-(4-acetylcyclohexyl)sulfanyl-N-(3,4-difluorophenyl)-4-fluorobenzamide has a molecular weight of 407.46 g/mol, XLogP of 5.60, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-acetylcyclohexyl)sulfanyl-N-(3,4-difluorophenyl)-4-fluorobenzamide is sourced from PubChem (CID 121370673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).