4-chloro-3-[(8-hydroxy-3-bicyclo[3.2.1]octanyl)sulfanyl]-N-(3,4,5-trifluorophenyl)benzamide

C21H19ClF3NO2S — CID 130401598

IUPAC4-chloro-3-[(8-hydroxy-3-bicyclo[3.2.1]octanyl)sulfanyl]-N-(3,4,5-trifluorophenyl)benzamide
SMILESO=C(Nc1cc(F)c(F)c(F)c1)c1ccc(Cl)c(SC2CC3CCC(C2)C3O)c1
InChIInChI=1S/C21H19ClF3NO2S/c22-15-4-3-12(21(28)26-13-8-16(23)19(25)17(24)9-13)7-18(15)29-14-5-10-1-2-11(6-14)20(10)27/h3-4,7-11,14,20,27H,1-2,5-6H2,(H,26,28)
InChIKeyMEWATDNLPJDKAZ-UHFFFAOYSA-N
MW441.90 g/mol
LogP5.65
Rot. Bonds4

About 4-chloro-3-[(8-hydroxy-3-bicyclo[3.2.1]octanyl)sulfanyl]-N-(3,4,5-trifluorophenyl)benzamide

4-chloro-3-[(8-hydroxy-3-bicyclo[3.2.1]octanyl)sulfanyl]-N-(3,4,5-trifluorophenyl)benzamide (PubChem CID 130401598) has the molecular formula C21H19ClF3NO2S and a molecular weight of 441.90 g/mol. Its IUPAC name is 4-chloro-3-[(8-hydroxy-3-bicyclo[3.2.1]octanyl)sulfanyl]-N-(3,4,5-trifluorophenyl)benzamide.

Molecular Properties

Compound Name4-chloro-3-[(8-hydroxy-3-bicyclo[3.2.1]octanyl)sulfanyl]-N-(3,4,5-trifluorophenyl)benzamide
PubChem CID130401598
Molecular FormulaC21H19ClF3NO2S
Molecular Weight441.90 g/mol
Exact Mass441.08
IUPAC Name4-chloro-3-[(8-hydroxy-3-bicyclo[3.2.1]octanyl)sulfanyl]-N-(3,4,5-trifluorophenyl)benzamide
SMILESO=C(Nc1cc(F)c(F)c(F)c1)c1ccc(Cl)c(SC2CC3CCC(C2)C3O)c1
InChIInChI=1S/C21H19ClF3NO2S/c22-15-4-3-12(21(28)26-13-8-16(23)19(25)17(24)9-13)7-18(15)29-14-5-10-1-2-11(6-14)20(10)27/h3-4,7-11,14,20,27H,1-2,5-6H2,(H,26,28)
InChIKeyMEWATDNLPJDKAZ-UHFFFAOYSA-N
XLogP5.65
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.90
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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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-hydroxycycloheptyl)sulfanyl-N-(3,4,5-trifluorophenyl)benzamide
CID 130425070
4-chloro-3-(4-hydroxy-5-methylcycloheptyl)sulfanyl-N-(3,4,5-trifluorophenyl)benzamide;ethane
CID 145366742
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-[[(5S)-8-hydroxy-8-(2-hydroxyethyl)-3-bicyclo[3.2.1]octanyl]sulfanyl]-N-(3,4,5-trifluorophenyl)benzamide
CID 130402316
methyl N-[(5R,6S)-3-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfanyl-6-methyl-8-bicyclo[3.2.1]octanyl]carbamate
CID 130402439
4-chloro-3-(7-oxooxepan-3-yl)sulfanyl-N-(3,4,5-trifluorophenyl)benzamide
CID 147382689
4-chloro-3-[[(5S)-8-hydroxy-8-[(2-hydroxypropylamino)methyl]-3-bicyclo[3.2.1]octanyl]sulfanyl]-N-(3,4,5-trifluorophenyl)benzamide
CID 130402332
3-[(5'S)-3-acetyl-2,2-dimethylspiro[1,3-oxazolidine-5,8'-bicyclo[3.2.1]octane]-3'-yl]sulfanyl-4-chloro-N-(3,4,5-trifluorophenyl)benzamide
CID 130402301
4-chloro-3-cyclohexylsulfanyl-N-(3-fluorophenyl)benzamide
CID 145366635
4-chloro-3-[(1R,4S)-4-hydroxy-4-(methanesulfonamidomethyl)-3-methyl-5-methylidenecyclohexyl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide
CID 130402310

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[(8-hydroxy-3-bicyclo[3.2.1]octanyl)sulfanyl]-N-(3,4,5-trifluorophenyl)benzamide?
The IUPAC name of 4-chloro-3-[(8-hydroxy-3-bicyclo[3.2.1]octanyl)sulfanyl]-N-(3,4,5-trifluorophenyl)benzamide (CID 130401598) is 4-chloro-3-[(8-hydroxy-3-bicyclo[3.2.1]octanyl)sulfanyl]-N-(3,4,5-trifluorophenyl)benzamide.
What is the SMILES notation for 4-chloro-3-[(8-hydroxy-3-bicyclo[3.2.1]octanyl)sulfanyl]-N-(3,4,5-trifluorophenyl)benzamide?
The canonical SMILES for 4-chloro-3-[(8-hydroxy-3-bicyclo[3.2.1]octanyl)sulfanyl]-N-(3,4,5-trifluorophenyl)benzamide is O=C(Nc1cc(F)c(F)c(F)c1)c1ccc(Cl)c(SC2CC3CCC(C2)C3O)c1.
What is the InChIKey of 4-chloro-3-[(8-hydroxy-3-bicyclo[3.2.1]octanyl)sulfanyl]-N-(3,4,5-trifluorophenyl)benzamide?
The InChIKey is MEWATDNLPJDKAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF3NO2S/c22-15-4-3-12(21(28)26-13-8-16(23)19(25)17(24)9-13)7-18(15)29-14-5-10-1-2-11(6-14)20(10)27/h3-4,7-11,14,20,27H,1-2,5-6H2,(H,26,28).
What are the key properties of 4-chloro-3-[(8-hydroxy-3-bicyclo[3.2.1]octanyl)sulfanyl]-N-(3,4,5-trifluorophenyl)benzamide?
4-chloro-3-[(8-hydroxy-3-bicyclo[3.2.1]octanyl)sulfanyl]-N-(3,4,5-trifluorophenyl)benzamide has a molecular weight of 441.90 g/mol, XLogP of 5.65, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[(8-hydroxy-3-bicyclo[3.2.1]octanyl)sulfanyl]-N-(3,4,5-trifluorophenyl)benzamide is sourced from PubChem (CID 130401598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).