4-chloro-N-(3-fluoro-4,5-dimethylphenyl)-3-hydroxysulfanylbenzamide;ethane;2-ethyl-6-methylcyclohexan-1-ol;N-(1-hydroxypropan-2-yl)acetamide

C31H48ClFN2O5S — CID 142538191

IUPAC4-chloro-N-(3-fluoro-4,5-dimethylphenyl)-3-hydroxysulfanylbenzamide;ethane;2-ethyl-6-methylcyclohexan-1-ol;N-(1-hydroxypropan-2-yl)acetamide
SMILESCC.CC(=O)NC(C)CO.CCC1CCCC(C)C1O.Cc1cc(NC(=O)c2ccc(Cl)c(SO)c2)cc(F)c1C
InChIInChI=1S/C15H13ClFNO2S.C9H18O.C5H11NO2.C2H6/c1-8-5-11(7-13(17)9(8)2)18-15(19)10-3-4-12(16)14(6-10)21-20;1-3-8-6-4-5-7(2)9(8)10;1-4(3-7)6-5(2)8;1-2/h3-7,20H,1-2H3,(H,18,19);7-10H,3-6H2,1-2H3;4,7H,3H2,1-2H3,(H,6,8);1-2H3
InChIKeyQLNAJFMFQXBQGU-UHFFFAOYSA-N
MW615.25 g/mol
LogP7.64
Rot. Bonds6

About 4-chloro-N-(3-fluoro-4,5-dimethylphenyl)-3-hydroxysulfanylbenzamide;ethane;2-ethyl-6-methylcyclohexan-1-ol;N-(1-hydroxypropan-2-yl)acetamide

4-chloro-N-(3-fluoro-4,5-dimethylphenyl)-3-hydroxysulfanylbenzamide;ethane;2-ethyl-6-methylcyclohexan-1-ol;N-(1-hydroxypropan-2-yl)acetamide (PubChem CID 142538191) has the molecular formula C31H48ClFN2O5S and a molecular weight of 615.25 g/mol. Its IUPAC name is 4-chloro-N-(3-fluoro-4,5-dimethylphenyl)-3-hydroxysulfanylbenzamide;ethane;2-ethyl-6-methylcyclohexan-1-ol;N-(1-hydroxypropan-2-yl)acetamide.

Molecular Properties

Compound Name4-chloro-N-(3-fluoro-4,5-dimethylphenyl)-3-hydroxysulfanylbenzamide;ethane;2-ethyl-6-methylcyclohexan-1-ol;N-(1-hydroxypropan-2-yl)acetamide
PubChem CID142538191
Molecular FormulaC31H48ClFN2O5S
Molecular Weight615.25 g/mol
Exact Mass614.30
IUPAC Name4-chloro-N-(3-fluoro-4,5-dimethylphenyl)-3-hydroxysulfanylbenzamide;ethane;2-ethyl-6-methylcyclohexan-1-ol;N-(1-hydroxypropan-2-yl)acetamide
SMILESCC.CC(=O)NC(C)CO.CCC1CCCC(C)C1O.Cc1cc(NC(=O)c2ccc(Cl)c(SO)c2)cc(F)c1C
InChIInChI=1S/C15H13ClFNO2S.C9H18O.C5H11NO2.C2H6/c1-8-5-11(7-13(17)9(8)2)18-15(19)10-3-4-12(16)14(6-10)21-20;1-3-8-6-4-5-7(2)9(8)10;1-4(3-7)6-5(2)8;1-2/h3-7,20H,1-2H3,(H,18,19);7-10H,3-6H2,1-2H3;4,7H,3H2,1-2H3,(H,6,8);1-2H3
InChIKeyQLNAJFMFQXBQGU-UHFFFAOYSA-N
XLogP7.64
TPSA118.89 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.25
LogP ≤ 57.64
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-3-sulfanyl-N-(3,4,5-trifluorophenyl)benzamide;2-ethyl-6-methylcyclohexan-1-ol;S-(1-pyridin-3-ylethyl)thiohydroxylamine
CID 145366725
4-chloro-3-(4-hydroxy-5-methylcycloheptyl)sulfanyl-N-(3,4,5-trifluorophenyl)benzamide;ethane
CID 145366742
4-chloro-3-[(3R)-3-hydroxycyclopentyl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide;ethane;propane
CID 145366626
4-chloro-3-[2-(2-hydroxypropyl)-5-methylcyclopentyl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide
CID 130425274
4-chloro-3-hydroxysulfanyl-N-(3,4,5-trifluorophenyl)benzamide;1-spiro[2.3]hexan-2-ylpropane-1,2-diol
CID 142538034
4-chloro-N-(3,4-difluorophenyl)-3-hydroxysulfanylbenzamide;ethanol;methanamine;2-methylhexane
CID 145366832
4-chloro-3-[(8-hydroxy-3-bicyclo[3.2.1]octanyl)sulfanyl]-N-(3,4,5-trifluorophenyl)benzamide
CID 130401598
4-chloro-3-(4-hydroxycycloheptyl)sulfanyl-N-(3,4,5-trifluorophenyl)benzamide
CID 130425070
4-chloro-N-(3,4-difluoro-2-methylphenyl)-3-hydroxysulfanylbenzamide
CID 145366859
3-[2-(3-amino-2-methylpropyl)-5-methylcyclopentyl]sulfanyl-4-chloro-N-(3,4,5-trifluorophenyl)benzamide
CID 167246494
4-chloro-3-[2-methyl-5-(2-methylbut-3-enyl)cyclopentyl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide
CID 167247023
4-chloro-3-[2-methyl-4-[2-methyl-3-(methylamino)propyl]cyclobutyl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide
CID 145366503

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(3-fluoro-4,5-dimethylphenyl)-3-hydroxysulfanylbenzamide;ethane;2-ethyl-6-methylcyclohexan-1-ol;N-(1-hydroxypropan-2-yl)acetamide?
The IUPAC name of 4-chloro-N-(3-fluoro-4,5-dimethylphenyl)-3-hydroxysulfanylbenzamide;ethane;2-ethyl-6-methylcyclohexan-1-ol;N-(1-hydroxypropan-2-yl)acetamide (CID 142538191) is 4-chloro-N-(3-fluoro-4,5-dimethylphenyl)-3-hydroxysulfanylbenzamide;ethane;2-ethyl-6-methylcyclohexan-1-ol;N-(1-hydroxypropan-2-yl)acetamide.
What is the SMILES notation for 4-chloro-N-(3-fluoro-4,5-dimethylphenyl)-3-hydroxysulfanylbenzamide;ethane;2-ethyl-6-methylcyclohexan-1-ol;N-(1-hydroxypropan-2-yl)acetamide?
The canonical SMILES for 4-chloro-N-(3-fluoro-4,5-dimethylphenyl)-3-hydroxysulfanylbenzamide;ethane;2-ethyl-6-methylcyclohexan-1-ol;N-(1-hydroxypropan-2-yl)acetamide is CC.CC(=O)NC(C)CO.CCC1CCCC(C)C1O.Cc1cc(NC(=O)c2ccc(Cl)c(SO)c2)cc(F)c1C.
What is the InChIKey of 4-chloro-N-(3-fluoro-4,5-dimethylphenyl)-3-hydroxysulfanylbenzamide;ethane;2-ethyl-6-methylcyclohexan-1-ol;N-(1-hydroxypropan-2-yl)acetamide?
The InChIKey is QLNAJFMFQXBQGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClFNO2S.C9H18O.C5H11NO2.C2H6/c1-8-5-11(7-13(17)9(8)2)18-15(19)10-3-4-12(16)14(6-10)21-20;1-3-8-6-4-5-7(2)9(8)10;1-4(3-7)6-5(2)8;1-2/h3-7,20H,1-2H3,(H,18,19);7-10H,3-6H2,1-2H3;4,7H,3H2,1-2H3,(H,6,8);1-2H3.
What are the key properties of 4-chloro-N-(3-fluoro-4,5-dimethylphenyl)-3-hydroxysulfanylbenzamide;ethane;2-ethyl-6-methylcyclohexan-1-ol;N-(1-hydroxypropan-2-yl)acetamide?
4-chloro-N-(3-fluoro-4,5-dimethylphenyl)-3-hydroxysulfanylbenzamide;ethane;2-ethyl-6-methylcyclohexan-1-ol;N-(1-hydroxypropan-2-yl)acetamide has a molecular weight of 615.25 g/mol, XLogP of 7.64, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(3-fluoro-4,5-dimethylphenyl)-3-hydroxysulfanylbenzamide;ethane;2-ethyl-6-methylcyclohexan-1-ol;N-(1-hydroxypropan-2-yl)acetamide is sourced from PubChem (CID 142538191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).