2-[(5-chloro-2-fluorobenzoyl)amino]-4-methylsulfonylbutanoic acid

C12H13ClFNO5S — CID 43102072

IUPAC2-[(5-chloro-2-fluorobenzoyl)amino]-4-methylsulfonylbutanoic acid
SMILESCS(=O)(=O)CCC(NC(=O)c1cc(Cl)ccc1F)C(=O)O
InChIInChI=1S/C12H13ClFNO5S/c1-21(19,20)5-4-10(12(17)18)15-11(16)8-6-7(13)2-3-9(8)14/h2-3,6,10H,4-5H2,1H3,(H,15,16)(H,17,18)
InChIKeyGYWSMNCFFIMUOT-UHFFFAOYSA-N
MW337.76 g/mol
LogP1.10
Rot. Bonds6

About 2-[(5-chloro-2-fluorobenzoyl)amino]-4-methylsulfonylbutanoic acid

2-[(5-chloro-2-fluorobenzoyl)amino]-4-methylsulfonylbutanoic acid (PubChem CID 43102072) has the molecular formula C12H13ClFNO5S and a molecular weight of 337.76 g/mol. Its IUPAC name is 2-[(5-chloro-2-fluorobenzoyl)amino]-4-methylsulfonylbutanoic acid.

Molecular Properties

Compound Name2-[(5-chloro-2-fluorobenzoyl)amino]-4-methylsulfonylbutanoic acid
PubChem CID43102072
Molecular FormulaC12H13ClFNO5S
Molecular Weight337.76 g/mol
Exact Mass337.02
IUPAC Name2-[(5-chloro-2-fluorobenzoyl)amino]-4-methylsulfonylbutanoic acid
SMILESCS(=O)(=O)CCC(NC(=O)c1cc(Cl)ccc1F)C(=O)O
InChIInChI=1S/C12H13ClFNO5S/c1-21(19,20)5-4-10(12(17)18)15-11(16)8-6-7(13)2-3-9(8)14/h2-3,6,10H,4-5H2,1H3,(H,15,16)(H,17,18)
InChIKeyGYWSMNCFFIMUOT-UHFFFAOYSA-N
XLogP1.10
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.76
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfonylbutanoic acid
CID 25323237
2-[(5-chloro-2-fluorobenzoyl)amino]pentanoic acid
CID 43630351
2-[(5-fluoro-2-methylbenzoyl)amino]-4-methylsulfonylbutanoic acid
CID 63048065
2-[(3,5-dichlorobenzoyl)amino]-4-methylsulfonylbutanoic acid
CID 43098910
2-[(4-amino-3-fluorobenzoyl)amino]-4-methylsulfonylbutanoic acid
CID 63188532
2-[(4-hydroxy-2-methylbenzoyl)amino]-4-methylsulfonylbutanoic acid
CID 107670694
(2R)-2-[(2-bromo-5-chlorobenzoyl)amino]pentanoic acid
CID 99851723
(2R)-2-[(5-chloro-2-methylbenzoyl)amino]-4-hydroxybutanoic acid
CID 107822930
2-[[2-(2-fluorophenyl)acetyl]amino]-4-methylsulfonylbutanoic acid
CID 43101856
N-(1-amino-1-sulfanylidenepentan-2-yl)-5-chloro-2-fluorobenzamide
CID 61120893
2-[(2-hydroxy-3-methylbenzoyl)amino]-4-methylsulfonylbutanoic acid
CID 43094510
(2S)-2-[(2-fluoro-5-methylbenzoyl)amino]hexanoic acid
CID 107144143

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-2-fluorobenzoyl)amino]-4-methylsulfonylbutanoic acid?
The IUPAC name of 2-[(5-chloro-2-fluorobenzoyl)amino]-4-methylsulfonylbutanoic acid (CID 43102072) is 2-[(5-chloro-2-fluorobenzoyl)amino]-4-methylsulfonylbutanoic acid.
What is the SMILES notation for 2-[(5-chloro-2-fluorobenzoyl)amino]-4-methylsulfonylbutanoic acid?
The canonical SMILES for 2-[(5-chloro-2-fluorobenzoyl)amino]-4-methylsulfonylbutanoic acid is CS(=O)(=O)CCC(NC(=O)c1cc(Cl)ccc1F)C(=O)O.
What is the InChIKey of 2-[(5-chloro-2-fluorobenzoyl)amino]-4-methylsulfonylbutanoic acid?
The InChIKey is GYWSMNCFFIMUOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClFNO5S/c1-21(19,20)5-4-10(12(17)18)15-11(16)8-6-7(13)2-3-9(8)14/h2-3,6,10H,4-5H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 2-[(5-chloro-2-fluorobenzoyl)amino]-4-methylsulfonylbutanoic acid?
2-[(5-chloro-2-fluorobenzoyl)amino]-4-methylsulfonylbutanoic acid has a molecular weight of 337.76 g/mol, XLogP of 1.10, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-2-fluorobenzoyl)amino]-4-methylsulfonylbutanoic acid is sourced from PubChem (CID 43102072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).