3-methyl-2-[(4-methylsulfanylcyclohexyl)amino]benzoic acid

C15H21NO2S — CID 114124313

IUPAC3-methyl-2-[(4-methylsulfanylcyclohexyl)amino]benzoic acid
SMILESCSC1CCC(Nc2c(C)cccc2C(=O)O)CC1
InChIInChI=1S/C15H21NO2S/c1-10-4-3-5-13(15(17)18)14(10)16-11-6-8-12(19-2)9-7-11/h3-5,11-12,16H,6-9H2,1-2H3,(H,17,18)
InChIKeyZZEBTTFJIRDDAU-UHFFFAOYSA-N
MW279.40 g/mol
LogP3.78
Rot. Bonds4

About 3-methyl-2-[(4-methylsulfanylcyclohexyl)amino]benzoic acid

3-methyl-2-[(4-methylsulfanylcyclohexyl)amino]benzoic acid (PubChem CID 114124313) has the molecular formula C15H21NO2S and a molecular weight of 279.40 g/mol. Its IUPAC name is 3-methyl-2-[(4-methylsulfanylcyclohexyl)amino]benzoic acid.

Molecular Properties

Compound Name3-methyl-2-[(4-methylsulfanylcyclohexyl)amino]benzoic acid
PubChem CID114124313
Molecular FormulaC15H21NO2S
Molecular Weight279.40 g/mol
Exact Mass279.13
IUPAC Name3-methyl-2-[(4-methylsulfanylcyclohexyl)amino]benzoic acid
SMILESCSC1CCC(Nc2c(C)cccc2C(=O)O)CC1
InChIInChI=1S/C15H21NO2S/c1-10-4-3-5-13(15(17)18)14(10)16-11-6-8-12(19-2)9-7-11/h3-5,11-12,16H,6-9H2,1-2H3,(H,17,18)
InChIKeyZZEBTTFJIRDDAU-UHFFFAOYSA-N
XLogP3.78
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.40
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(cyclooctylamino)-3-methylbenzoic acid
CID 107111851
2-[(3-hydroxycyclobutyl)amino]-3-methylbenzoic acid
CID 107112271
2-(cyclohex-3-en-1-ylamino)-3-methylbenzoic acid
CID 107112265
3-methyl-2-(oxan-3-ylamino)benzoic acid
CID 107112191
2-(cyclopropylcarbamoylamino)-3-methylbenzoic acid
CID 61187186
3-methyl-2-[(4-methylcyclohexyl)carbamoylamino]benzoic acid
CID 61184202
2-[[2-(hydroxymethyl)cyclopentyl]amino]-3-methylbenzoic acid
CID 114179226
2-[(2-cyclopropylacetyl)amino]-3-methylbenzoic acid
CID 43358339
2-(cyclobutylamino)-3-methylbenzenecarbothioamide
CID 107108196
5-amino-2-[(4-methylsulfanylcyclohexyl)amino]pyridine-3-carboxylic acid
CID 114124374
N-(4-methylsulfanylcyclohexyl)benzamide
CID 114124420
2-(methanesulfonamido)-3-methylbenzoic acid
CID 16773117

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(4-methylsulfanylcyclohexyl)amino]benzoic acid?
The IUPAC name of 3-methyl-2-[(4-methylsulfanylcyclohexyl)amino]benzoic acid (CID 114124313) is 3-methyl-2-[(4-methylsulfanylcyclohexyl)amino]benzoic acid.
What is the SMILES notation for 3-methyl-2-[(4-methylsulfanylcyclohexyl)amino]benzoic acid?
The canonical SMILES for 3-methyl-2-[(4-methylsulfanylcyclohexyl)amino]benzoic acid is CSC1CCC(Nc2c(C)cccc2C(=O)O)CC1.
What is the InChIKey of 3-methyl-2-[(4-methylsulfanylcyclohexyl)amino]benzoic acid?
The InChIKey is ZZEBTTFJIRDDAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2S/c1-10-4-3-5-13(15(17)18)14(10)16-11-6-8-12(19-2)9-7-11/h3-5,11-12,16H,6-9H2,1-2H3,(H,17,18).
What are the key properties of 3-methyl-2-[(4-methylsulfanylcyclohexyl)amino]benzoic acid?
3-methyl-2-[(4-methylsulfanylcyclohexyl)amino]benzoic acid has a molecular weight of 279.40 g/mol, XLogP of 3.78, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(4-methylsulfanylcyclohexyl)amino]benzoic acid is sourced from PubChem (CID 114124313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).