2-[(5-chloro-2-cyanophenyl)sulfonylamino]-3-methylpentanoic acid

C13H15ClN2O4S — CID 43245317

IUPAC2-[(5-chloro-2-cyanophenyl)sulfonylamino]-3-methylpentanoic acid
SMILESCCC(C)C(NS(=O)(=O)c1cc(Cl)ccc1C#N)C(=O)O
InChIInChI=1S/C13H15ClN2O4S/c1-3-8(2)12(13(17)18)16-21(19,20)11-6-10(14)5-4-9(11)7-15/h4-6,8,12,16H,3H2,1-2H3,(H,17,18)
InChIKeyGIKIRRPOYQQQFZ-UHFFFAOYSA-N
MW330.79 g/mol
LogP1.99
Rot. Bonds6

About 2-[(5-chloro-2-cyanophenyl)sulfonylamino]-3-methylpentanoic acid

2-[(5-chloro-2-cyanophenyl)sulfonylamino]-3-methylpentanoic acid (PubChem CID 43245317) has the molecular formula C13H15ClN2O4S and a molecular weight of 330.79 g/mol. Its IUPAC name is 2-[(5-chloro-2-cyanophenyl)sulfonylamino]-3-methylpentanoic acid.

Molecular Properties

Compound Name2-[(5-chloro-2-cyanophenyl)sulfonylamino]-3-methylpentanoic acid
PubChem CID43245317
Molecular FormulaC13H15ClN2O4S
Molecular Weight330.79 g/mol
Exact Mass330.04
IUPAC Name2-[(5-chloro-2-cyanophenyl)sulfonylamino]-3-methylpentanoic acid
SMILESCCC(C)C(NS(=O)(=O)c1cc(Cl)ccc1C#N)C(=O)O
InChIInChI=1S/C13H15ClN2O4S/c1-3-8(2)12(13(17)18)16-21(19,20)11-6-10(14)5-4-9(11)7-15/h4-6,8,12,16H,3H2,1-2H3,(H,17,18)
InChIKeyGIKIRRPOYQQQFZ-UHFFFAOYSA-N
XLogP1.99
TPSA107.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.79
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,3S)-2-[(2-bromo-5-chlorophenyl)sulfonylamino]-3-methylpentanoic acid
CID 120666169
(2S,3R)-2-[(4-chlorophenyl)sulfonylamino]-3-methylpentanoic acid
CID 6541721
5-[(5-chloro-2-cyanophenyl)sulfonylamino]hexanoic acid
CID 82846463
5-chloro-2-cyano-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]benzenesulfonamide
CID 79255611
2-[(3-chlorophenyl)sulfonylamino]-3-methylpentanoic acid
CID 43084241
2-[(2-chloro-5-fluorophenyl)sulfonylamino]-3-methylpentanoic acid
CID 105399638
(2S,3S)-2-[(2-chloro-5-fluorophenyl)sulfonylamino]-3-methylpentanoic acid
CID 103862725
(2S,3S)-2-[(2,5-dichlorothiophen-3-yl)sulfonylamino]-3-methylpentanoic acid
CID 61137324
5-chloro-2-cyano-N-(3-ethyl-2-hydroxypentyl)benzenesulfonamide
CID 103835199
2-[(2-chloro-5-methoxyphenyl)sulfonylamino]-3-methylpentanoic acid
CID 139021759
5-chloro-2-cyano-N-(1-hydroxy-4,4-dimethylpentan-3-yl)benzenesulfonamide
CID 103833845
5-chloro-2-cyano-N-(3-hydroxy-2-methylpropyl)benzenesulfonamide
CID 65034730

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-2-cyanophenyl)sulfonylamino]-3-methylpentanoic acid?
The IUPAC name of 2-[(5-chloro-2-cyanophenyl)sulfonylamino]-3-methylpentanoic acid (CID 43245317) is 2-[(5-chloro-2-cyanophenyl)sulfonylamino]-3-methylpentanoic acid.
What is the SMILES notation for 2-[(5-chloro-2-cyanophenyl)sulfonylamino]-3-methylpentanoic acid?
The canonical SMILES for 2-[(5-chloro-2-cyanophenyl)sulfonylamino]-3-methylpentanoic acid is CCC(C)C(NS(=O)(=O)c1cc(Cl)ccc1C#N)C(=O)O.
What is the InChIKey of 2-[(5-chloro-2-cyanophenyl)sulfonylamino]-3-methylpentanoic acid?
The InChIKey is GIKIRRPOYQQQFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O4S/c1-3-8(2)12(13(17)18)16-21(19,20)11-6-10(14)5-4-9(11)7-15/h4-6,8,12,16H,3H2,1-2H3,(H,17,18).
What are the key properties of 2-[(5-chloro-2-cyanophenyl)sulfonylamino]-3-methylpentanoic acid?
2-[(5-chloro-2-cyanophenyl)sulfonylamino]-3-methylpentanoic acid has a molecular weight of 330.79 g/mol, XLogP of 1.99, 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-cyanophenyl)sulfonylamino]-3-methylpentanoic acid is sourced from PubChem (CID 43245317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).