4-chloro-3-sulfanyl-N-(3,4,5-trifluoro-2-methylphenyl)benzamide;4-methylcyclohexan-1-ol

C21H23ClF3NO2S — CID 145366720

IUPAC4-chloro-3-sulfanyl-N-(3,4,5-trifluoro-2-methylphenyl)benzamide;4-methylcyclohexan-1-ol
SMILESCC1CCC(O)CC1.Cc1c(NC(=O)c2ccc(Cl)c(S)c2)cc(F)c(F)c1F
InChIInChI=1S/C14H9ClF3NOS.C7H14O/c1-6-10(5-9(16)13(18)12(6)17)19-14(20)7-2-3-8(15)11(21)4-7;1-6-2-4-7(8)5-3-6/h2-5,21H,1H3,(H,19,20);6-8H,2-5H2,1H3
InChIKeyQKQJENGBQUFLBP-UHFFFAOYSA-N
MW445.93 g/mol
LogP6.16
Rot. Bonds2

About 4-chloro-3-sulfanyl-N-(3,4,5-trifluoro-2-methylphenyl)benzamide;4-methylcyclohexan-1-ol

4-chloro-3-sulfanyl-N-(3,4,5-trifluoro-2-methylphenyl)benzamide;4-methylcyclohexan-1-ol (PubChem CID 145366720) has the molecular formula C21H23ClF3NO2S and a molecular weight of 445.93 g/mol. Its IUPAC name is 4-chloro-3-sulfanyl-N-(3,4,5-trifluoro-2-methylphenyl)benzamide;4-methylcyclohexan-1-ol.

Molecular Properties

Compound Name4-chloro-3-sulfanyl-N-(3,4,5-trifluoro-2-methylphenyl)benzamide;4-methylcyclohexan-1-ol
PubChem CID145366720
Molecular FormulaC21H23ClF3NO2S
Molecular Weight445.93 g/mol
Exact Mass445.11
IUPAC Name4-chloro-3-sulfanyl-N-(3,4,5-trifluoro-2-methylphenyl)benzamide;4-methylcyclohexan-1-ol
SMILESCC1CCC(O)CC1.Cc1c(NC(=O)c2ccc(Cl)c(S)c2)cc(F)c(F)c1F
InChIInChI=1S/C14H9ClF3NOS.C7H14O/c1-6-10(5-9(16)13(18)12(6)17)19-14(20)7-2-3-8(15)11(21)4-7;1-6-2-4-7(8)5-3-6/h2-5,21H,1H3,(H,19,20);6-8H,2-5H2,1H3
InChIKeyQKQJENGBQUFLBP-UHFFFAOYSA-N
XLogP6.16
TPSA49.33 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.93
LogP ≤ 56.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-sulfanyl-N-(3,4,5-trifluoro-2-methylphenyl)benzamide;4-methylcyclohexan-1-ol?
The IUPAC name of 4-chloro-3-sulfanyl-N-(3,4,5-trifluoro-2-methylphenyl)benzamide;4-methylcyclohexan-1-ol (CID 145366720) is 4-chloro-3-sulfanyl-N-(3,4,5-trifluoro-2-methylphenyl)benzamide;4-methylcyclohexan-1-ol.
What is the SMILES notation for 4-chloro-3-sulfanyl-N-(3,4,5-trifluoro-2-methylphenyl)benzamide;4-methylcyclohexan-1-ol?
The canonical SMILES for 4-chloro-3-sulfanyl-N-(3,4,5-trifluoro-2-methylphenyl)benzamide;4-methylcyclohexan-1-ol is CC1CCC(O)CC1.Cc1c(NC(=O)c2ccc(Cl)c(S)c2)cc(F)c(F)c1F.
What is the InChIKey of 4-chloro-3-sulfanyl-N-(3,4,5-trifluoro-2-methylphenyl)benzamide;4-methylcyclohexan-1-ol?
The InChIKey is QKQJENGBQUFLBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClF3NOS.C7H14O/c1-6-10(5-9(16)13(18)12(6)17)19-14(20)7-2-3-8(15)11(21)4-7;1-6-2-4-7(8)5-3-6/h2-5,21H,1H3,(H,19,20);6-8H,2-5H2,1H3.
What are the key properties of 4-chloro-3-sulfanyl-N-(3,4,5-trifluoro-2-methylphenyl)benzamide;4-methylcyclohexan-1-ol?
4-chloro-3-sulfanyl-N-(3,4,5-trifluoro-2-methylphenyl)benzamide;4-methylcyclohexan-1-ol has a molecular weight of 445.93 g/mol, XLogP of 6.16, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-sulfanyl-N-(3,4,5-trifluoro-2-methylphenyl)benzamide;4-methylcyclohexan-1-ol is sourced from PubChem (CID 145366720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).