2-[(2-chloro-5-methylsulfonylphenyl)sulfonylamino]butanoic acid

C11H14ClNO6S2 — CID 43415212

IUPAC2-[(2-chloro-5-methylsulfonylphenyl)sulfonylamino]butanoic acid
SMILESCCC(NS(=O)(=O)c1cc(S(C)(=O)=O)ccc1Cl)C(=O)O
InChIInChI=1S/C11H14ClNO6S2/c1-3-9(11(14)15)13-21(18,19)10-6-7(20(2,16)17)4-5-8(10)12/h4-6,9,13H,3H2,1-2H3,(H,14,15)
InChIKeyCPRIIOQZMFQWRP-UHFFFAOYSA-N
MW355.82 g/mol
LogP0.88
Rot. Bonds6

About 2-[(2-chloro-5-methylsulfonylphenyl)sulfonylamino]butanoic acid

2-[(2-chloro-5-methylsulfonylphenyl)sulfonylamino]butanoic acid (PubChem CID 43415212) has the molecular formula C11H14ClNO6S2 and a molecular weight of 355.82 g/mol. Its IUPAC name is 2-[(2-chloro-5-methylsulfonylphenyl)sulfonylamino]butanoic acid.

Molecular Properties

Compound Name2-[(2-chloro-5-methylsulfonylphenyl)sulfonylamino]butanoic acid
PubChem CID43415212
Molecular FormulaC11H14ClNO6S2
Molecular Weight355.82 g/mol
Exact Mass355.00
IUPAC Name2-[(2-chloro-5-methylsulfonylphenyl)sulfonylamino]butanoic acid
SMILESCCC(NS(=O)(=O)c1cc(S(C)(=O)=O)ccc1Cl)C(=O)O
InChIInChI=1S/C11H14ClNO6S2/c1-3-9(11(14)15)13-21(18,19)10-6-7(20(2,16)17)4-5-8(10)12/h4-6,9,13H,3H2,1-2H3,(H,14,15)
InChIKeyCPRIIOQZMFQWRP-UHFFFAOYSA-N
XLogP0.88
TPSA117.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.82
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[(3-bromo-4-chlorophenyl)sulfonylamino]butanoic acid
CID 106605478
(2R)-2-[(2-fluoro-5-methylsulfonylphenyl)sulfonylamino]-3-hydroxypropanoic acid
CID 80755904
2-[(4-chloro-2-methylphenyl)sulfonylamino]butanoic acid
CID 43470023
2-chloro-N-[(2S)-5-methylhexan-2-yl]-5-methylsulfonylbenzenesulfonamide
CID 35295404
2-[(2-chloro-5-fluorophenyl)sulfonylamino]pentanoic acid
CID 104739176
2-[(2-methoxy-5-methylsulfonylphenyl)sulfonylamino]pentanoic acid
CID 120820494
N-(2-aminobutyl)-2-chloro-5-methylsulfonylbenzenesulfonamide
CID 63730770
methyl 2-[(2,5-dichlorophenyl)sulfonylamino]butanoate
CID 113253329
(2S)-2-[(4-tert-butylphenyl)sulfonylamino]butanoic acid
CID 42255460
2-[(2,5-dichlorophenyl)sulfonylamino]-4-hydroxybutanoic acid
CID 61244796
2-[(2-fluoro-5-methylsulfonylphenyl)sulfonylamino]butanethioamide
CID 61122446
2-[(4-aminophenyl)sulfonylamino]butanoic acid
CID 71945727

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-5-methylsulfonylphenyl)sulfonylamino]butanoic acid?
The IUPAC name of 2-[(2-chloro-5-methylsulfonylphenyl)sulfonylamino]butanoic acid (CID 43415212) is 2-[(2-chloro-5-methylsulfonylphenyl)sulfonylamino]butanoic acid.
What is the SMILES notation for 2-[(2-chloro-5-methylsulfonylphenyl)sulfonylamino]butanoic acid?
The canonical SMILES for 2-[(2-chloro-5-methylsulfonylphenyl)sulfonylamino]butanoic acid is CCC(NS(=O)(=O)c1cc(S(C)(=O)=O)ccc1Cl)C(=O)O.
What is the InChIKey of 2-[(2-chloro-5-methylsulfonylphenyl)sulfonylamino]butanoic acid?
The InChIKey is CPRIIOQZMFQWRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNO6S2/c1-3-9(11(14)15)13-21(18,19)10-6-7(20(2,16)17)4-5-8(10)12/h4-6,9,13H,3H2,1-2H3,(H,14,15).
What are the key properties of 2-[(2-chloro-5-methylsulfonylphenyl)sulfonylamino]butanoic acid?
2-[(2-chloro-5-methylsulfonylphenyl)sulfonylamino]butanoic acid has a molecular weight of 355.82 g/mol, XLogP of 0.88, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-5-methylsulfonylphenyl)sulfonylamino]butanoic acid is sourced from PubChem (CID 43415212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).