1-[methyl-(2-methyl-5-methylsulfanylbenzoyl)amino]cyclohexane-1-carboxylic acid

C17H23NO3S — CID 120540240

IUPAC1-[methyl-(2-methyl-5-methylsulfanylbenzoyl)amino]cyclohexane-1-carboxylic acid
SMILESCSc1ccc(C)c(C(=O)N(C)C2(C(=O)O)CCCCC2)c1
InChIInChI=1S/C17H23NO3S/c1-12-7-8-13(22-3)11-14(12)15(19)18(2)17(16(20)21)9-5-4-6-10-17/h7-8,11H,4-6,9-10H2,1-3H3,(H,20,21)
InChIKeyBXJNWZPJDMGVIA-UHFFFAOYSA-N
MW321.44 g/mol
LogP3.58
Rot. Bonds4

About 1-[methyl-(2-methyl-5-methylsulfanylbenzoyl)amino]cyclohexane-1-carboxylic acid

1-[methyl-(2-methyl-5-methylsulfanylbenzoyl)amino]cyclohexane-1-carboxylic acid (PubChem CID 120540240) has the molecular formula C17H23NO3S and a molecular weight of 321.44 g/mol. Its IUPAC name is 1-[methyl-(2-methyl-5-methylsulfanylbenzoyl)amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[methyl-(2-methyl-5-methylsulfanylbenzoyl)amino]cyclohexane-1-carboxylic acid
PubChem CID120540240
Molecular FormulaC17H23NO3S
Molecular Weight321.44 g/mol
Exact Mass321.14
IUPAC Name1-[methyl-(2-methyl-5-methylsulfanylbenzoyl)amino]cyclohexane-1-carboxylic acid
SMILESCSc1ccc(C)c(C(=O)N(C)C2(C(=O)O)CCCCC2)c1
InChIInChI=1S/C17H23NO3S/c1-12-7-8-13(22-3)11-14(12)15(19)18(2)17(16(20)21)9-5-4-6-10-17/h7-8,11H,4-6,9-10H2,1-3H3,(H,20,21)
InChIKeyBXJNWZPJDMGVIA-UHFFFAOYSA-N
XLogP3.58
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.44
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3-fluoro-4-methylbenzoyl)-methylamino]cyclohexane-1-carboxylic acid
CID 120539250
1-[[5-(cyclopropylsulfamoyl)-2-methylbenzoyl]-methylamino]cyclohexane-1-carboxylic acid
CID 120539619
1-[(2-iodobenzoyl)-methylamino]cyclohexane-1-carboxylic acid
CID 120539755
2-[2-(dimethylamino)ethyl-(2-methyl-5-methylsulfanylbenzoyl)amino]acetic acid
CID 103802836
1-[(4-iodobenzoyl)-methylamino]cyclohexane-1-carboxylic acid
CID 120539598
1-[(1,5-dimethylpyrazole-3-carbonyl)-methylamino]cyclohexane-1-carboxylic acid
CID 120539320
3-[tert-butyl-(2-methyl-5-methylsulfanylbenzoyl)amino]propanoic acid
CID 60825144
1-[methyl-(2-oxo-1H-pyridine-4-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 120539554
1-[[2-[(3,4-dimethylbenzoyl)amino]acetyl]-methylamino]cyclohexane-1-carboxylic acid
CID 120539701
1-[methyl-[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 120540042
1-[1-benzothiophene-3-carbonyl(methyl)amino]cyclohexane-1-carboxylic acid
CID 120540233
1-[methyl(pyridazine-4-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 120539383

Frequently Asked Questions

What is the IUPAC name of 1-[methyl-(2-methyl-5-methylsulfanylbenzoyl)amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[methyl-(2-methyl-5-methylsulfanylbenzoyl)amino]cyclohexane-1-carboxylic acid (CID 120540240) is 1-[methyl-(2-methyl-5-methylsulfanylbenzoyl)amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[methyl-(2-methyl-5-methylsulfanylbenzoyl)amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[methyl-(2-methyl-5-methylsulfanylbenzoyl)amino]cyclohexane-1-carboxylic acid is CSc1ccc(C)c(C(=O)N(C)C2(C(=O)O)CCCCC2)c1.
What is the InChIKey of 1-[methyl-(2-methyl-5-methylsulfanylbenzoyl)amino]cyclohexane-1-carboxylic acid?
The InChIKey is BXJNWZPJDMGVIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3S/c1-12-7-8-13(22-3)11-14(12)15(19)18(2)17(16(20)21)9-5-4-6-10-17/h7-8,11H,4-6,9-10H2,1-3H3,(H,20,21).
What are the key properties of 1-[methyl-(2-methyl-5-methylsulfanylbenzoyl)amino]cyclohexane-1-carboxylic acid?
1-[methyl-(2-methyl-5-methylsulfanylbenzoyl)amino]cyclohexane-1-carboxylic acid has a molecular weight of 321.44 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[methyl-(2-methyl-5-methylsulfanylbenzoyl)amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 120540240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).