2-[(4-chloro-3-methylsulfonylbenzoyl)amino]pentanoic acid

C13H16ClNO5S — CID 43630484

IUPAC2-[(4-chloro-3-methylsulfonylbenzoyl)amino]pentanoic acid
SMILESCCCC(NC(=O)c1ccc(Cl)c(S(C)(=O)=O)c1)C(=O)O
InChIInChI=1S/C13H16ClNO5S/c1-3-4-10(13(17)18)15-12(16)8-5-6-9(14)11(7-8)21(2,19)20/h5-7,10H,3-4H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyNFTKBLZSBTZRKQ-UHFFFAOYSA-N
MW333.79 g/mol
LogP1.73
Rot. Bonds6

About 2-[(4-chloro-3-methylsulfonylbenzoyl)amino]pentanoic acid

2-[(4-chloro-3-methylsulfonylbenzoyl)amino]pentanoic acid (PubChem CID 43630484) has the molecular formula C13H16ClNO5S and a molecular weight of 333.79 g/mol. Its IUPAC name is 2-[(4-chloro-3-methylsulfonylbenzoyl)amino]pentanoic acid.

Molecular Properties

Compound Name2-[(4-chloro-3-methylsulfonylbenzoyl)amino]pentanoic acid
PubChem CID43630484
Molecular FormulaC13H16ClNO5S
Molecular Weight333.79 g/mol
Exact Mass333.04
IUPAC Name2-[(4-chloro-3-methylsulfonylbenzoyl)amino]pentanoic acid
SMILESCCCC(NC(=O)c1ccc(Cl)c(S(C)(=O)=O)c1)C(=O)O
InChIInChI=1S/C13H16ClNO5S/c1-3-4-10(13(17)18)15-12(16)8-5-6-9(14)11(7-8)21(2,19)20/h5-7,10H,3-4H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyNFTKBLZSBTZRKQ-UHFFFAOYSA-N
XLogP1.73
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.79
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[(3-chloro-4-hydroxybenzoyl)amino]pentanoic acid
CID 107563234
methyl 2-[(4-chloro-3-methylsulfonylbenzoyl)amino]-4-methylpentanoate
CID 4825679
4-chloro-3-methylsulfonylbenzohydrazide
CID 43091103
(2R)-2-[[4-chloro-3-(dimethylsulfamoyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 41255711
4-chloro-N-(2,2-dimethyl-1-phenylpropyl)-3-methylsulfonylbenzamide
CID 55643084
(2R)-2-[(4-amino-3,5-dichlorobenzoyl)amino]pentanoic acid
CID 107564962
methyl 2-[(4-chloro-3-methylsulfonylbenzoyl)amino]propanoate
CID 60638166
(2R)-2-[(4-hydroxybenzoyl)amino]pentanoic acid
CID 107563370
2-[[4-(propan-2-ylcarbamoyl)benzoyl]amino]pentanoic acid
CID 120534623
(2S)-2-[(4-chloro-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]-4-methylpentanoic acid
CID 31315997
4-chloro-N-[(2S)-2-hydroxypropyl]-3-methylsulfonylbenzamide
CID 83059203
2-[(3,5-dichloro-4-methoxybenzoyl)amino]pentanoic acid
CID 43631004

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-3-methylsulfonylbenzoyl)amino]pentanoic acid?
The IUPAC name of 2-[(4-chloro-3-methylsulfonylbenzoyl)amino]pentanoic acid (CID 43630484) is 2-[(4-chloro-3-methylsulfonylbenzoyl)amino]pentanoic acid.
What is the SMILES notation for 2-[(4-chloro-3-methylsulfonylbenzoyl)amino]pentanoic acid?
The canonical SMILES for 2-[(4-chloro-3-methylsulfonylbenzoyl)amino]pentanoic acid is CCCC(NC(=O)c1ccc(Cl)c(S(C)(=O)=O)c1)C(=O)O.
What is the InChIKey of 2-[(4-chloro-3-methylsulfonylbenzoyl)amino]pentanoic acid?
The InChIKey is NFTKBLZSBTZRKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO5S/c1-3-4-10(13(17)18)15-12(16)8-5-6-9(14)11(7-8)21(2,19)20/h5-7,10H,3-4H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 2-[(4-chloro-3-methylsulfonylbenzoyl)amino]pentanoic acid?
2-[(4-chloro-3-methylsulfonylbenzoyl)amino]pentanoic acid has a molecular weight of 333.79 g/mol, XLogP of 1.73, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-3-methylsulfonylbenzoyl)amino]pentanoic acid is sourced from PubChem (CID 43630484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).