2-[4-[(2-cyclopentylsulfanyl-5-methylbenzoyl)amino]phenyl]acetic acid

C21H23NO3S — CID 120537819

IUPAC2-[4-[(2-cyclopentylsulfanyl-5-methylbenzoyl)amino]phenyl]acetic acid
SMILESCc1ccc(SC2CCCC2)c(C(=O)Nc2ccc(CC(=O)O)cc2)c1
InChIInChI=1S/C21H23NO3S/c1-14-6-11-19(26-17-4-2-3-5-17)18(12-14)21(25)22-16-9-7-15(8-10-16)13-20(23)24/h6-12,17H,2-5,13H2,1H3,(H,22,25)(H,23,24)
InChIKeyIONXOSDQPNIBNJ-UHFFFAOYSA-N
MW369.49 g/mol
LogP4.91
Rot. Bonds6

About 2-[4-[(2-cyclopentylsulfanyl-5-methylbenzoyl)amino]phenyl]acetic acid

2-[4-[(2-cyclopentylsulfanyl-5-methylbenzoyl)amino]phenyl]acetic acid (PubChem CID 120537819) has the molecular formula C21H23NO3S and a molecular weight of 369.49 g/mol. Its IUPAC name is 2-[4-[(2-cyclopentylsulfanyl-5-methylbenzoyl)amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[(2-cyclopentylsulfanyl-5-methylbenzoyl)amino]phenyl]acetic acid
PubChem CID120537819
Molecular FormulaC21H23NO3S
Molecular Weight369.49 g/mol
Exact Mass369.14
IUPAC Name2-[4-[(2-cyclopentylsulfanyl-5-methylbenzoyl)amino]phenyl]acetic acid
SMILESCc1ccc(SC2CCCC2)c(C(=O)Nc2ccc(CC(=O)O)cc2)c1
InChIInChI=1S/C21H23NO3S/c1-14-6-11-19(26-17-4-2-3-5-17)18(12-14)21(25)22-16-9-7-15(8-10-16)13-20(23)24/h6-12,17H,2-5,13H2,1H3,(H,22,25)(H,23,24)
InChIKeyIONXOSDQPNIBNJ-UHFFFAOYSA-N
XLogP4.91
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(2-cyclopentylsulfanyl-5-methylbenzoyl)amino]pentanoic acid
CID 120535030
2-cyclopentylsulfanyl-N-(2-hydroxyethyl)-5-methylbenzamide
CID 75446106
2-[(2-cyclopentylsulfanyl-5-methylbenzoyl)amino]propanoic acid
CID 120523708
2-[2-[(2-cyclopentylsulfanyl-5-methylbenzoyl)amino]ethylsulfanyl]acetic acid
CID 120526686
2-[4-[(2,2-dicyclopropylacetyl)amino]phenyl]acetic acid
CID 120537806
N-[(2-cyclohexylsulfanyl-5-methylphenyl)methyl]ethanamine
CID 114055413
(2-cyclopentylsulfanyl-5-methylphenyl)methanamine
CID 107931471
2,5-dimethyl-N-(4-methylphenyl)-4-[2-(4-methylphenyl)acetyl]benzamide
CID 158719301
2-[4-(dicyclopropylmethylcarbamoylamino)phenyl]acetic acid
CID 61480590
N-(4-cyclopentyloxyphenyl)-2,5-dimethylbenzamide
CID 38454818
N-[4-(cyclopropanecarbonylamino)phenyl]-2,5-dimethylbenzamide
CID 17444073
2-bromo-N-[4-(hydroxymethyl)phenyl]-5-methylbenzamide
CID 81112261

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-cyclopentylsulfanyl-5-methylbenzoyl)amino]phenyl]acetic acid?
The IUPAC name of 2-[4-[(2-cyclopentylsulfanyl-5-methylbenzoyl)amino]phenyl]acetic acid (CID 120537819) is 2-[4-[(2-cyclopentylsulfanyl-5-methylbenzoyl)amino]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[(2-cyclopentylsulfanyl-5-methylbenzoyl)amino]phenyl]acetic acid?
The canonical SMILES for 2-[4-[(2-cyclopentylsulfanyl-5-methylbenzoyl)amino]phenyl]acetic acid is Cc1ccc(SC2CCCC2)c(C(=O)Nc2ccc(CC(=O)O)cc2)c1.
What is the InChIKey of 2-[4-[(2-cyclopentylsulfanyl-5-methylbenzoyl)amino]phenyl]acetic acid?
The InChIKey is IONXOSDQPNIBNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO3S/c1-14-6-11-19(26-17-4-2-3-5-17)18(12-14)21(25)22-16-9-7-15(8-10-16)13-20(23)24/h6-12,17H,2-5,13H2,1H3,(H,22,25)(H,23,24).
What are the key properties of 2-[4-[(2-cyclopentylsulfanyl-5-methylbenzoyl)amino]phenyl]acetic acid?
2-[4-[(2-cyclopentylsulfanyl-5-methylbenzoyl)amino]phenyl]acetic acid has a molecular weight of 369.49 g/mol, XLogP of 4.91, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-cyclopentylsulfanyl-5-methylbenzoyl)amino]phenyl]acetic acid is sourced from PubChem (CID 120537819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).