N-[2-(3,3-dimethyl-5-oxocyclohexyl)sulfanylphenyl]benzamide

C21H23NO2S — CID 13499146

IUPACN-[2-(3,3-dimethyl-5-oxocyclohexyl)sulfanylphenyl]benzamide
SMILESCC1(C)CC(=O)CC(Sc2ccccc2NC(=O)c2ccccc2)C1
InChIInChI=1S/C21H23NO2S/c1-21(2)13-16(23)12-17(14-21)25-19-11-7-6-10-18(19)22-20(24)15-8-4-3-5-9-15/h3-11,17H,12-14H2,1-2H3,(H,22,24)
InChIKeyLDVNHMXTVMRLBL-UHFFFAOYSA-N
MW353.49 g/mol
LogP5.18
Rot. Bonds4

About N-[2-(3,3-dimethyl-5-oxocyclohexyl)sulfanylphenyl]benzamide

N-[2-(3,3-dimethyl-5-oxocyclohexyl)sulfanylphenyl]benzamide (PubChem CID 13499146) has the molecular formula C21H23NO2S and a molecular weight of 353.49 g/mol. Its IUPAC name is N-[2-(3,3-dimethyl-5-oxocyclohexyl)sulfanylphenyl]benzamide.

Molecular Properties

Compound NameN-[2-(3,3-dimethyl-5-oxocyclohexyl)sulfanylphenyl]benzamide
PubChem CID13499146
Molecular FormulaC21H23NO2S
Molecular Weight353.49 g/mol
Exact Mass353.14
IUPAC NameN-[2-(3,3-dimethyl-5-oxocyclohexyl)sulfanylphenyl]benzamide
SMILESCC1(C)CC(=O)CC(Sc2ccccc2NC(=O)c2ccccc2)C1
InChIInChI=1S/C21H23NO2S/c1-21(2)13-16(23)12-17(14-21)25-19-11-7-6-10-18(19)22-20(24)15-8-4-3-5-9-15/h3-11,17H,12-14H2,1-2H3,(H,22,24)
InChIKeyLDVNHMXTVMRLBL-UHFFFAOYSA-N
XLogP5.18
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.49
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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3,3-dimethyl-N-(2-phenylsulfanylphenyl)-2,4-dihydro-1,5-benzodioxepine-7-carboxamide
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4-iodo-N-(2-methylsulfanylphenyl)benzamide
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N-(2-propan-2-ylphenyl)benzamide
CID 723391
N-[2-(sulfanylmethyl)phenyl]benzamide
CID 173232561
N-[2-(cyclopropylmethyl)phenyl]benzamide
CID 91703615
N-(2-methylsulfanylphenyl)pyridine-4-carboxamide
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4-chloro-N-(2-methylsulfanylphenyl)benzamide
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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,3-dimethyl-5-oxocyclohexyl)sulfanylphenyl]benzamide?
The IUPAC name of N-[2-(3,3-dimethyl-5-oxocyclohexyl)sulfanylphenyl]benzamide (CID 13499146) is N-[2-(3,3-dimethyl-5-oxocyclohexyl)sulfanylphenyl]benzamide.
What is the SMILES notation for N-[2-(3,3-dimethyl-5-oxocyclohexyl)sulfanylphenyl]benzamide?
The canonical SMILES for N-[2-(3,3-dimethyl-5-oxocyclohexyl)sulfanylphenyl]benzamide is CC1(C)CC(=O)CC(Sc2ccccc2NC(=O)c2ccccc2)C1.
What is the InChIKey of N-[2-(3,3-dimethyl-5-oxocyclohexyl)sulfanylphenyl]benzamide?
The InChIKey is LDVNHMXTVMRLBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO2S/c1-21(2)13-16(23)12-17(14-21)25-19-11-7-6-10-18(19)22-20(24)15-8-4-3-5-9-15/h3-11,17H,12-14H2,1-2H3,(H,22,24).
What are the key properties of N-[2-(3,3-dimethyl-5-oxocyclohexyl)sulfanylphenyl]benzamide?
N-[2-(3,3-dimethyl-5-oxocyclohexyl)sulfanylphenyl]benzamide has a molecular weight of 353.49 g/mol, XLogP of 5.18, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,3-dimethyl-5-oxocyclohexyl)sulfanylphenyl]benzamide is sourced from PubChem (CID 13499146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).