4-chloro-3-(4-hydroxy-5-methylcycloheptyl)sulfanyl-N-(3,4,5-trifluorophenyl)benzamide;ethane

C23H27ClF3NO2S — CID 145366742

IUPAC4-chloro-3-(4-hydroxy-5-methylcycloheptyl)sulfanyl-N-(3,4,5-trifluorophenyl)benzamide;ethane
SMILESCC.CC1CCC(Sc2cc(C(=O)Nc3cc(F)c(F)c(F)c3)ccc2Cl)CCC1O
InChIInChI=1S/C21H21ClF3NO2S.C2H6/c1-11-2-4-14(5-7-18(11)27)29-19-8-12(3-6-15(19)22)21(28)26-13-9-16(23)20(25)17(24)10-13;1-2/h3,6,8-11,14,18,27H,2,4-5,7H2,1H3,(H,26,28);1-2H3
InChIKeyWDDWXHVUQFXPAQ-UHFFFAOYSA-N
MW473.99 g/mol
LogP7.07
Rot. Bonds4

About 4-chloro-3-(4-hydroxy-5-methylcycloheptyl)sulfanyl-N-(3,4,5-trifluorophenyl)benzamide;ethane

4-chloro-3-(4-hydroxy-5-methylcycloheptyl)sulfanyl-N-(3,4,5-trifluorophenyl)benzamide;ethane (PubChem CID 145366742) has the molecular formula C23H27ClF3NO2S and a molecular weight of 473.99 g/mol. Its IUPAC name is 4-chloro-3-(4-hydroxy-5-methylcycloheptyl)sulfanyl-N-(3,4,5-trifluorophenyl)benzamide;ethane.

Molecular Properties

Compound Name4-chloro-3-(4-hydroxy-5-methylcycloheptyl)sulfanyl-N-(3,4,5-trifluorophenyl)benzamide;ethane
PubChem CID145366742
Molecular FormulaC23H27ClF3NO2S
Molecular Weight473.99 g/mol
Exact Mass473.14
IUPAC Name4-chloro-3-(4-hydroxy-5-methylcycloheptyl)sulfanyl-N-(3,4,5-trifluorophenyl)benzamide;ethane
SMILESCC.CC1CCC(Sc2cc(C(=O)Nc3cc(F)c(F)c(F)c3)ccc2Cl)CCC1O
InChIInChI=1S/C21H21ClF3NO2S.C2H6/c1-11-2-4-14(5-7-18(11)27)29-19-8-12(3-6-15(19)22)21(28)26-13-9-16(23)20(25)17(24)10-13;1-2/h3,6,8-11,14,18,27H,2,4-5,7H2,1H3,(H,26,28);1-2H3
InChIKeyWDDWXHVUQFXPAQ-UHFFFAOYSA-N
XLogP7.07
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.99
LogP ≤ 57.07
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-[(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-[(3S,5R)-3,5-dihydroxycyclohexyl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide
CID 130397361
4-chloro-3-[(8-hydroxy-3-bicyclo[3.2.1]octanyl)sulfanyl]-N-(3,4,5-trifluorophenyl)benzamide
CID 130401598
4-chloro-3-[2-(2-hydroxypropyl)-5-methylcyclopentyl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide
CID 130425274
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-[2-methyl-5-(2-methylbut-3-enyl)cyclopentyl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide
CID 167247023
3-[2-(3-amino-2-methylpropyl)-5-methylcyclopentyl]sulfanyl-4-chloro-N-(3,4,5-trifluorophenyl)benzamide
CID 167246494
4-chloro-3-(7-oxooxepan-3-yl)sulfanyl-N-(3,4,5-trifluorophenyl)benzamide
CID 147382689
4-chloro-3-[2-[3-(dimethylamino)-2-methylpropyl]-5-methylcyclopentyl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide
CID 145366547
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-[[(5S)-8-hydroxy-8-(2-hydroxyethyl)-3-bicyclo[3.2.1]octanyl]sulfanyl]-N-(3,4,5-trifluorophenyl)benzamide
CID 130402316

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(4-hydroxy-5-methylcycloheptyl)sulfanyl-N-(3,4,5-trifluorophenyl)benzamide;ethane?
The IUPAC name of 4-chloro-3-(4-hydroxy-5-methylcycloheptyl)sulfanyl-N-(3,4,5-trifluorophenyl)benzamide;ethane (CID 145366742) is 4-chloro-3-(4-hydroxy-5-methylcycloheptyl)sulfanyl-N-(3,4,5-trifluorophenyl)benzamide;ethane.
What is the SMILES notation for 4-chloro-3-(4-hydroxy-5-methylcycloheptyl)sulfanyl-N-(3,4,5-trifluorophenyl)benzamide;ethane?
The canonical SMILES for 4-chloro-3-(4-hydroxy-5-methylcycloheptyl)sulfanyl-N-(3,4,5-trifluorophenyl)benzamide;ethane is CC.CC1CCC(Sc2cc(C(=O)Nc3cc(F)c(F)c(F)c3)ccc2Cl)CCC1O.
What is the InChIKey of 4-chloro-3-(4-hydroxy-5-methylcycloheptyl)sulfanyl-N-(3,4,5-trifluorophenyl)benzamide;ethane?
The InChIKey is WDDWXHVUQFXPAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClF3NO2S.C2H6/c1-11-2-4-14(5-7-18(11)27)29-19-8-12(3-6-15(19)22)21(28)26-13-9-16(23)20(25)17(24)10-13;1-2/h3,6,8-11,14,18,27H,2,4-5,7H2,1H3,(H,26,28);1-2H3.
What are the key properties of 4-chloro-3-(4-hydroxy-5-methylcycloheptyl)sulfanyl-N-(3,4,5-trifluorophenyl)benzamide;ethane?
4-chloro-3-(4-hydroxy-5-methylcycloheptyl)sulfanyl-N-(3,4,5-trifluorophenyl)benzamide;ethane has a molecular weight of 473.99 g/mol, XLogP of 7.07, 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-hydroxy-5-methylcycloheptyl)sulfanyl-N-(3,4,5-trifluorophenyl)benzamide;ethane is sourced from PubChem (CID 145366742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).