2-[2-[(4-methylsulfanylbenzoyl)amino]phenyl]acetic acid

C16H15NO3S — CID 62536865

IUPAC2-[2-[(4-methylsulfanylbenzoyl)amino]phenyl]acetic acid
SMILESCSc1ccc(C(=O)Nc2ccccc2CC(=O)O)cc1
InChIInChI=1S/C16H15NO3S/c1-21-13-8-6-11(7-9-13)16(20)17-14-5-3-2-4-12(14)10-15(18)19/h2-9H,10H2,1H3,(H,17,20)(H,18,19)
InChIKeyNHSNUSDBAUWWNO-UHFFFAOYSA-N
MW301.37 g/mol
LogP3.29
Rot. Bonds5

About 2-[2-[(4-methylsulfanylbenzoyl)amino]phenyl]acetic acid

2-[2-[(4-methylsulfanylbenzoyl)amino]phenyl]acetic acid (PubChem CID 62536865) has the molecular formula C16H15NO3S and a molecular weight of 301.37 g/mol. Its IUPAC name is 2-[2-[(4-methylsulfanylbenzoyl)amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[(4-methylsulfanylbenzoyl)amino]phenyl]acetic acid
PubChem CID62536865
Molecular FormulaC16H15NO3S
Molecular Weight301.37 g/mol
Exact Mass301.08
IUPAC Name2-[2-[(4-methylsulfanylbenzoyl)amino]phenyl]acetic acid
SMILESCSc1ccc(C(=O)Nc2ccccc2CC(=O)O)cc1
InChIInChI=1S/C16H15NO3S/c1-21-13-8-6-11(7-9-13)16(20)17-14-5-3-2-4-12(14)10-15(18)19/h2-9H,10H2,1H3,(H,17,20)(H,18,19)
InChIKeyNHSNUSDBAUWWNO-UHFFFAOYSA-N
XLogP3.29
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(ethylaminomethyl)phenyl]-4-methylsulfanylbenzamide
CID 79213773
2-[2-[(4-methoxybenzoyl)amino]phenyl]acetic acid
CID 62535136
N-[2-(3-aminoprop-1-ynyl)phenyl]-4-methylsulfanylbenzamide
CID 79214095
N-(3-chloro-2-methylphenyl)-4-methylsulfanylbenzamide
CID 8574861
2-[2-(pyridazine-4-carbonylamino)phenyl]acetic acid
CID 112555123
2-[2-[(3-iodobenzoyl)amino]phenyl]acetic acid
CID 62535527
2-[2-[(5-hydroxypyridine-3-carbonyl)amino]phenyl]acetic acid
CID 63849973
N-[2-(sulfanylmethyl)phenyl]benzamide
CID 173232561
3-[(4-methylsulfanylbenzoyl)amino]thiophene-2-carboxylic acid
CID 43358110
2-[2-[(3-bromobenzoyl)amino]phenyl]acetic acid
CID 62537049
N-[[2-(methanesulfonamido)phenyl]methyl]-4-methylsulfanylbenzamide
CID 78875776
2-[2-[(1-methylpyrazole-4-carbonyl)amino]phenyl]acetic acid
CID 62535911

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-methylsulfanylbenzoyl)amino]phenyl]acetic acid?
The IUPAC name of 2-[2-[(4-methylsulfanylbenzoyl)amino]phenyl]acetic acid (CID 62536865) is 2-[2-[(4-methylsulfanylbenzoyl)amino]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[(4-methylsulfanylbenzoyl)amino]phenyl]acetic acid?
The canonical SMILES for 2-[2-[(4-methylsulfanylbenzoyl)amino]phenyl]acetic acid is CSc1ccc(C(=O)Nc2ccccc2CC(=O)O)cc1.
What is the InChIKey of 2-[2-[(4-methylsulfanylbenzoyl)amino]phenyl]acetic acid?
The InChIKey is NHSNUSDBAUWWNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO3S/c1-21-13-8-6-11(7-9-13)16(20)17-14-5-3-2-4-12(14)10-15(18)19/h2-9H,10H2,1H3,(H,17,20)(H,18,19).
What are the key properties of 2-[2-[(4-methylsulfanylbenzoyl)amino]phenyl]acetic acid?
2-[2-[(4-methylsulfanylbenzoyl)amino]phenyl]acetic acid has a molecular weight of 301.37 g/mol, XLogP of 3.29, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-methylsulfanylbenzoyl)amino]phenyl]acetic acid is sourced from PubChem (CID 62536865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).