4-bromo-2-[(3-methylsulfanylcyclopentyl)amino]benzoic acid

C13H16BrNO2S — CID 114124329

IUPAC4-bromo-2-[(3-methylsulfanylcyclopentyl)amino]benzoic acid
SMILESCSC1CCC(Nc2cc(Br)ccc2C(=O)O)C1
InChIInChI=1S/C13H16BrNO2S/c1-18-10-4-3-9(7-10)15-12-6-8(14)2-5-11(12)13(16)17/h2,5-6,9-10,15H,3-4,7H2,1H3,(H,16,17)
InChIKeyFKMHMZGFVQXBOU-UHFFFAOYSA-N
MW330.25 g/mol
LogP3.84
Rot. Bonds4

About 4-bromo-2-[(3-methylsulfanylcyclopentyl)amino]benzoic acid

4-bromo-2-[(3-methylsulfanylcyclopentyl)amino]benzoic acid (PubChem CID 114124329) has the molecular formula C13H16BrNO2S and a molecular weight of 330.25 g/mol. Its IUPAC name is 4-bromo-2-[(3-methylsulfanylcyclopentyl)amino]benzoic acid.

Molecular Properties

Compound Name4-bromo-2-[(3-methylsulfanylcyclopentyl)amino]benzoic acid
PubChem CID114124329
Molecular FormulaC13H16BrNO2S
Molecular Weight330.25 g/mol
Exact Mass329.01
IUPAC Name4-bromo-2-[(3-methylsulfanylcyclopentyl)amino]benzoic acid
SMILESCSC1CCC(Nc2cc(Br)ccc2C(=O)O)C1
InChIInChI=1S/C13H16BrNO2S/c1-18-10-4-3-9(7-10)15-12-6-8(14)2-5-11(12)13(16)17/h2,5-6,9-10,15H,3-4,7H2,1H3,(H,16,17)
InChIKeyFKMHMZGFVQXBOU-UHFFFAOYSA-N
XLogP3.84
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.25
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-2-[(2-methylcyclopropyl)amino]benzoic acid
CID 114907267
4-bromo-2-(oxolan-3-ylamino)benzoic acid
CID 114907458
5-chloro-2-[(3-methylsulfanylcyclohexyl)amino]benzoic acid
CID 114123496
4-bromo-2-[(2-methylcycloheptyl)amino]benzoic acid
CID 114907423
4-bromo-2-(methylamino)benzoic acid
CID 13384102
4-amino-2-[(3-methylcyclopentyl)amino]benzoic acid
CID 114550813
5-bromo-N-(3-methylsulfanylcyclopentyl)-1,3-benzothiazol-2-amine
CID 114124197
2-amino-5-methyl-N-(3-methylsulfanylcyclopentyl)benzamide
CID 114122249
N-[1-(4-bromo-2-fluorophenyl)ethyl]-3-methylsulfanylcyclopentan-1-amine
CID 102612848
2-fluoro-5-[(3-methylsulfanylcyclopentyl)sulfamoyl]benzoic acid
CID 104655230
methyl 4-bromo-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexyl]amino]benzoate
CID 178071406
2-(cyclopentylamino)-4-methylbenzoic acid
CID 62710261

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(3-methylsulfanylcyclopentyl)amino]benzoic acid?
The IUPAC name of 4-bromo-2-[(3-methylsulfanylcyclopentyl)amino]benzoic acid (CID 114124329) is 4-bromo-2-[(3-methylsulfanylcyclopentyl)amino]benzoic acid.
What is the SMILES notation for 4-bromo-2-[(3-methylsulfanylcyclopentyl)amino]benzoic acid?
The canonical SMILES for 4-bromo-2-[(3-methylsulfanylcyclopentyl)amino]benzoic acid is CSC1CCC(Nc2cc(Br)ccc2C(=O)O)C1.
What is the InChIKey of 4-bromo-2-[(3-methylsulfanylcyclopentyl)amino]benzoic acid?
The InChIKey is FKMHMZGFVQXBOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO2S/c1-18-10-4-3-9(7-10)15-12-6-8(14)2-5-11(12)13(16)17/h2,5-6,9-10,15H,3-4,7H2,1H3,(H,16,17).
What are the key properties of 4-bromo-2-[(3-methylsulfanylcyclopentyl)amino]benzoic acid?
4-bromo-2-[(3-methylsulfanylcyclopentyl)amino]benzoic acid has a molecular weight of 330.25 g/mol, XLogP of 3.84, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(3-methylsulfanylcyclopentyl)amino]benzoic acid is sourced from PubChem (CID 114124329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).