4-chloro-3-(4-hydroxycycloheptyl)sulfanyl-N-(3,4,5-trifluorophenyl)benzamide

C20H19ClF3NO2S — CID 130425070

IUPAC4-chloro-3-(4-hydroxycycloheptyl)sulfanyl-N-(3,4,5-trifluorophenyl)benzamide
SMILESO=C(Nc1cc(F)c(F)c(F)c1)c1ccc(Cl)c(SC2CCCC(O)CC2)c1
InChIInChI=1S/C20H19ClF3NO2S/c21-15-7-4-11(8-18(15)28-14-3-1-2-13(26)5-6-14)20(27)25-12-9-16(22)19(24)17(23)10-12/h4,7-10,13-14,26H,1-3,5-6H2,(H,25,27)
InChIKeyABBCAJVANGINNZ-UHFFFAOYSA-N
MW429.89 g/mol
LogP5.80
Rot. Bonds4

About 4-chloro-3-(4-hydroxycycloheptyl)sulfanyl-N-(3,4,5-trifluorophenyl)benzamide

4-chloro-3-(4-hydroxycycloheptyl)sulfanyl-N-(3,4,5-trifluorophenyl)benzamide (PubChem CID 130425070) has the molecular formula C20H19ClF3NO2S and a molecular weight of 429.89 g/mol. Its IUPAC name is 4-chloro-3-(4-hydroxycycloheptyl)sulfanyl-N-(3,4,5-trifluorophenyl)benzamide.

Molecular Properties

Compound Name4-chloro-3-(4-hydroxycycloheptyl)sulfanyl-N-(3,4,5-trifluorophenyl)benzamide
PubChem CID130425070
Molecular FormulaC20H19ClF3NO2S
Molecular Weight429.89 g/mol
Exact Mass429.08
IUPAC Name4-chloro-3-(4-hydroxycycloheptyl)sulfanyl-N-(3,4,5-trifluorophenyl)benzamide
SMILESO=C(Nc1cc(F)c(F)c(F)c1)c1ccc(Cl)c(SC2CCCC(O)CC2)c1
InChIInChI=1S/C20H19ClF3NO2S/c21-15-7-4-11(8-18(15)28-14-3-1-2-13(26)5-6-14)20(27)25-12-9-16(22)19(24)17(23)10-12/h4,7-10,13-14,26H,1-3,5-6H2,(H,25,27)
InChIKeyABBCAJVANGINNZ-UHFFFAOYSA-N
XLogP5.80
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.89
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 4-chloro-3-(4-hydroxycycloheptyl)sulfanyl-N-(3,4,5-trifluorophenyl)benzamide 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

4-chloro-3-[(3S,5R)-3,5-dihydroxycyclohexyl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide
CID 130397361
4-chloro-3-[(3R)-3-hydroxycyclopentyl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide;ethane;propane
CID 145366626
4-chloro-3-(4-hydroxy-5-methylcycloheptyl)sulfanyl-N-(3,4,5-trifluorophenyl)benzamide;ethane
CID 145366742
4-chloro-3-[(8-hydroxy-3-bicyclo[3.2.1]octanyl)sulfanyl]-N-(3,4,5-trifluorophenyl)benzamide
CID 130401598
4-chloro-3-(7-oxooxepan-3-yl)sulfanyl-N-(3,4,5-trifluorophenyl)benzamide
CID 147382689
3-(4-hydroxycyclohexyl)sulfanyl-4-propyl-N-(3,4,5-trifluorophenyl)benzamide
CID 121391213
4-chloro-3-[[(5S)-8-hydroxy-8-(1-hydroxyethyl)-3-bicyclo[3.2.1]octanyl]sulfanyl]-N-(3,4,5-trifluorophenyl)benzamide
CID 130402393
4-chloro-3-cyclohexylsulfanyl-N-(3-fluorophenyl)benzamide
CID 145366635
N-(3-chloro-4-fluorophenyl)-3-(4-hydroxycyclohexyl)sulfanyl-4-methylbenzamide
CID 121370731
2-(4-hydroxycyclohexyl)sulfanyl-N-(3,4,5-trifluorophenyl)pyridine-4-carboxamide
CID 121370730
4-chloro-3-[[(5S)-8-hydroxy-8-(2-hydroxyethyl)-3-bicyclo[3.2.1]octanyl]sulfanyl]-N-(3,4,5-trifluorophenyl)benzamide
CID 130402316
4-chloro-3-(3-hydroxycyclohexyl)sulfonyl-N-(3,4,5-trifluorophenyl)benzamide
CID 130425110

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(4-hydroxycycloheptyl)sulfanyl-N-(3,4,5-trifluorophenyl)benzamide?
The IUPAC name of 4-chloro-3-(4-hydroxycycloheptyl)sulfanyl-N-(3,4,5-trifluorophenyl)benzamide (CID 130425070) is 4-chloro-3-(4-hydroxycycloheptyl)sulfanyl-N-(3,4,5-trifluorophenyl)benzamide.
What is the SMILES notation for 4-chloro-3-(4-hydroxycycloheptyl)sulfanyl-N-(3,4,5-trifluorophenyl)benzamide?
The canonical SMILES for 4-chloro-3-(4-hydroxycycloheptyl)sulfanyl-N-(3,4,5-trifluorophenyl)benzamide is O=C(Nc1cc(F)c(F)c(F)c1)c1ccc(Cl)c(SC2CCCC(O)CC2)c1.
What is the InChIKey of 4-chloro-3-(4-hydroxycycloheptyl)sulfanyl-N-(3,4,5-trifluorophenyl)benzamide?
The InChIKey is ABBCAJVANGINNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClF3NO2S/c21-15-7-4-11(8-18(15)28-14-3-1-2-13(26)5-6-14)20(27)25-12-9-16(22)19(24)17(23)10-12/h4,7-10,13-14,26H,1-3,5-6H2,(H,25,27).
What are the key properties of 4-chloro-3-(4-hydroxycycloheptyl)sulfanyl-N-(3,4,5-trifluorophenyl)benzamide?
4-chloro-3-(4-hydroxycycloheptyl)sulfanyl-N-(3,4,5-trifluorophenyl)benzamide has a molecular weight of 429.89 g/mol, XLogP of 5.80, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(4-hydroxycycloheptyl)sulfanyl-N-(3,4,5-trifluorophenyl)benzamide is sourced from PubChem (CID 130425070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).