2-[2-(3-chlorophenyl)ethylsulfonylamino]pentanoic acid

C13H18ClNO4S — CID 120968688

IUPAC2-[2-(3-chlorophenyl)ethylsulfonylamino]pentanoic acid
SMILESCCCC(NS(=O)(=O)CCc1cccc(Cl)c1)C(=O)O
InChIInChI=1S/C13H18ClNO4S/c1-2-4-12(13(16)17)15-20(18,19)8-7-10-5-3-6-11(14)9-10/h3,5-6,9,12,15H,2,4,7-8H2,1H3,(H,16,17)
InChIKeyFBRQCAKIXZORRR-UHFFFAOYSA-N
MW319.81 g/mol
LogP2.06
Rot. Bonds8

About 2-[2-(3-chlorophenyl)ethylsulfonylamino]pentanoic acid

2-[2-(3-chlorophenyl)ethylsulfonylamino]pentanoic acid (PubChem CID 120968688) has the molecular formula C13H18ClNO4S and a molecular weight of 319.81 g/mol. Its IUPAC name is 2-[2-(3-chlorophenyl)ethylsulfonylamino]pentanoic acid.

Molecular Properties

Compound Name2-[2-(3-chlorophenyl)ethylsulfonylamino]pentanoic acid
PubChem CID120968688
Molecular FormulaC13H18ClNO4S
Molecular Weight319.81 g/mol
Exact Mass319.06
IUPAC Name2-[2-(3-chlorophenyl)ethylsulfonylamino]pentanoic acid
SMILESCCCC(NS(=O)(=O)CCc1cccc(Cl)c1)C(=O)O
InChIInChI=1S/C13H18ClNO4S/c1-2-4-12(13(16)17)15-20(18,19)8-7-10-5-3-6-11(14)9-10/h3,5-6,9,12,15H,2,4,7-8H2,1H3,(H,16,17)
InChIKeyFBRQCAKIXZORRR-UHFFFAOYSA-N
XLogP2.06
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.81
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3-chlorophenyl)sulfonylamino]pentanoic acid
CID 43631155
(2R)-2-(3-chloroanilino)pentanoic acid
CID 40801075
2-(2-phenylethylsulfonylamino)pentanedioic acid
CID 60830006
2-(2-pyridin-2-ylethylsulfonylamino)pentanoic acid
CID 60865090
2-[(3-chlorophenyl)sulfonylamino]hexanoic acid
CID 43386716
2-[(3-chlorophenyl)carbamoylamino]pentanoic acid
CID 43631122
(2S)-2-[[2-(3-chlorophenyl)acetyl]amino]hexanoic acid
CID 94460375
(2S)-2-(butylsulfonylamino)pentanoic acid
CID 93252473
4-(3-chlorophenyl)-2-ethylbutanoic acid
CID 158851266
(2R)-2-[(3,5-dichlorophenyl)sulfonylamino]pentanoic acid
CID 93252465
(2S)-2-[(4-chlorophenyl)sulfonylamino]pentanoic acid
CID 788533
N-[4-(3-chlorophenyl)butyl]propane-1-sulfonamide
CID 110601627

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-chlorophenyl)ethylsulfonylamino]pentanoic acid?
The IUPAC name of 2-[2-(3-chlorophenyl)ethylsulfonylamino]pentanoic acid (CID 120968688) is 2-[2-(3-chlorophenyl)ethylsulfonylamino]pentanoic acid.
What is the SMILES notation for 2-[2-(3-chlorophenyl)ethylsulfonylamino]pentanoic acid?
The canonical SMILES for 2-[2-(3-chlorophenyl)ethylsulfonylamino]pentanoic acid is CCCC(NS(=O)(=O)CCc1cccc(Cl)c1)C(=O)O.
What is the InChIKey of 2-[2-(3-chlorophenyl)ethylsulfonylamino]pentanoic acid?
The InChIKey is FBRQCAKIXZORRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO4S/c1-2-4-12(13(16)17)15-20(18,19)8-7-10-5-3-6-11(14)9-10/h3,5-6,9,12,15H,2,4,7-8H2,1H3,(H,16,17).
What are the key properties of 2-[2-(3-chlorophenyl)ethylsulfonylamino]pentanoic acid?
2-[2-(3-chlorophenyl)ethylsulfonylamino]pentanoic acid has a molecular weight of 319.81 g/mol, XLogP of 2.06, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-chlorophenyl)ethylsulfonylamino]pentanoic acid is sourced from PubChem (CID 120968688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).