4-chloro-N-(3,4-difluorophenyl)-3-(3-hydroxy-3-prop-2-enylcyclobutyl)sulfanylbenzamide

C20H18ClF2NO2S — CID 142538086

IUPAC4-chloro-N-(3,4-difluorophenyl)-3-(3-hydroxy-3-prop-2-enylcyclobutyl)sulfanylbenzamide
SMILESC=CCC1(O)CC(Sc2cc(C(=O)Nc3ccc(F)c(F)c3)ccc2Cl)C1
InChIInChI=1S/C20H18ClF2NO2S/c1-2-7-20(26)10-14(11-20)27-18-8-12(3-5-15(18)21)19(25)24-13-4-6-16(22)17(23)9-13/h2-6,8-9,14,26H,1,7,10-11H2,(H,24,25)
InChIKeyAIDMNTRGPYOTBX-UHFFFAOYSA-N
MW409.89 g/mol
LogP5.43
Rot. Bonds6

About 4-chloro-N-(3,4-difluorophenyl)-3-(3-hydroxy-3-prop-2-enylcyclobutyl)sulfanylbenzamide

4-chloro-N-(3,4-difluorophenyl)-3-(3-hydroxy-3-prop-2-enylcyclobutyl)sulfanylbenzamide (PubChem CID 142538086) has the molecular formula C20H18ClF2NO2S and a molecular weight of 409.89 g/mol. Its IUPAC name is 4-chloro-N-(3,4-difluorophenyl)-3-(3-hydroxy-3-prop-2-enylcyclobutyl)sulfanylbenzamide.

Molecular Properties

Compound Name4-chloro-N-(3,4-difluorophenyl)-3-(3-hydroxy-3-prop-2-enylcyclobutyl)sulfanylbenzamide
PubChem CID142538086
Molecular FormulaC20H18ClF2NO2S
Molecular Weight409.89 g/mol
Exact Mass409.07
IUPAC Name4-chloro-N-(3,4-difluorophenyl)-3-(3-hydroxy-3-prop-2-enylcyclobutyl)sulfanylbenzamide
SMILESC=CCC1(O)CC(Sc2cc(C(=O)Nc3ccc(F)c(F)c3)ccc2Cl)C1
InChIInChI=1S/C20H18ClF2NO2S/c1-2-7-20(26)10-14(11-20)27-18-8-12(3-5-15(18)21)19(25)24-13-4-6-16(22)17(23)9-13/h2-6,8-9,14,26H,1,7,10-11H2,(H,24,25)
InChIKeyAIDMNTRGPYOTBX-UHFFFAOYSA-N
XLogP5.43
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.89
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-(3,4-difluorophenyl)-3-(methylaminomethylsulfanyl)benzamide
CID 167246710
4-chloro-3-[(3S,5R)-3,5-dihydroxycyclohexyl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide
CID 130397361
N-(3-chloro-4-fluorophenyl)-3-cyclohexylsulfanyl-4-ethenylbenzamide
CID 121391197
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-[[(5S)-8-hydroxy-8-(1-hydroxyethyl)-3-bicyclo[3.2.1]octanyl]sulfanyl]-N-(3,4,5-trifluorophenyl)benzamide
CID 130402393
3-(4-acetylcyclohexyl)sulfanyl-N-(3,4-difluorophenyl)-4-fluorobenzamide
CID 121370673
4-chloro-3-[(8-hydroxy-3-bicyclo[3.2.1]octanyl)sulfanyl]-N-(3,4,5-trifluorophenyl)benzamide
CID 130401598
4-chloro-3-[(3R)-3-hydroxycyclopentyl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide;ethane;propane
CID 145366626
4-chloro-3-cyclohexylsulfanyl-N-(3-fluorophenyl)benzamide
CID 145366635
4-chloro-3-(4-hydroxycycloheptyl)sulfanyl-N-(3,4,5-trifluorophenyl)benzamide
CID 130425070
(2S)-2-[[2-[3-[2-chloro-5-[(3,4-difluorophenyl)carbamoyl]phenyl]sulfonyl-1-hydroxycyclobutyl]acetyl]amino]but-3-ynoic acid
CID 163958904
4-chloro-3-(4-hydroxy-5-methylcycloheptyl)sulfanyl-N-(3,4,5-trifluorophenyl)benzamide;ethane
CID 145366742

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(3,4-difluorophenyl)-3-(3-hydroxy-3-prop-2-enylcyclobutyl)sulfanylbenzamide?
The IUPAC name of 4-chloro-N-(3,4-difluorophenyl)-3-(3-hydroxy-3-prop-2-enylcyclobutyl)sulfanylbenzamide (CID 142538086) is 4-chloro-N-(3,4-difluorophenyl)-3-(3-hydroxy-3-prop-2-enylcyclobutyl)sulfanylbenzamide.
What is the SMILES notation for 4-chloro-N-(3,4-difluorophenyl)-3-(3-hydroxy-3-prop-2-enylcyclobutyl)sulfanylbenzamide?
The canonical SMILES for 4-chloro-N-(3,4-difluorophenyl)-3-(3-hydroxy-3-prop-2-enylcyclobutyl)sulfanylbenzamide is C=CCC1(O)CC(Sc2cc(C(=O)Nc3ccc(F)c(F)c3)ccc2Cl)C1.
What is the InChIKey of 4-chloro-N-(3,4-difluorophenyl)-3-(3-hydroxy-3-prop-2-enylcyclobutyl)sulfanylbenzamide?
The InChIKey is AIDMNTRGPYOTBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClF2NO2S/c1-2-7-20(26)10-14(11-20)27-18-8-12(3-5-15(18)21)19(25)24-13-4-6-16(22)17(23)9-13/h2-6,8-9,14,26H,1,7,10-11H2,(H,24,25).
What are the key properties of 4-chloro-N-(3,4-difluorophenyl)-3-(3-hydroxy-3-prop-2-enylcyclobutyl)sulfanylbenzamide?
4-chloro-N-(3,4-difluorophenyl)-3-(3-hydroxy-3-prop-2-enylcyclobutyl)sulfanylbenzamide has a molecular weight of 409.89 g/mol, XLogP of 5.43, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(3,4-difluorophenyl)-3-(3-hydroxy-3-prop-2-enylcyclobutyl)sulfanylbenzamide is sourced from PubChem (CID 142538086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).