2-[(3,5-dimethylphenyl)sulfonylamino]-4-hydroxybutanoic acid

C12H17NO5S — CID 61244974

IUPAC2-[(3,5-dimethylphenyl)sulfonylamino]-4-hydroxybutanoic acid
SMILESCc1cc(C)cc(S(=O)(=O)NC(CCO)C(=O)O)c1
InChIInChI=1S/C12H17NO5S/c1-8-5-9(2)7-10(6-8)19(17,18)13-11(3-4-14)12(15)16/h5-7,11,13-14H,3-4H2,1-2H3,(H,15,16)
InChIKeyPWSMHMQEXHGKOE-UHFFFAOYSA-N
MW287.34 g/mol
LogP0.42
Rot. Bonds6

About 2-[(3,5-dimethylphenyl)sulfonylamino]-4-hydroxybutanoic acid

2-[(3,5-dimethylphenyl)sulfonylamino]-4-hydroxybutanoic acid (PubChem CID 61244974) has the molecular formula C12H17NO5S and a molecular weight of 287.34 g/mol. Its IUPAC name is 2-[(3,5-dimethylphenyl)sulfonylamino]-4-hydroxybutanoic acid.

Molecular Properties

Compound Name2-[(3,5-dimethylphenyl)sulfonylamino]-4-hydroxybutanoic acid
PubChem CID61244974
Molecular FormulaC12H17NO5S
Molecular Weight287.34 g/mol
Exact Mass287.08
IUPAC Name2-[(3,5-dimethylphenyl)sulfonylamino]-4-hydroxybutanoic acid
SMILESCc1cc(C)cc(S(=O)(=O)NC(CCO)C(=O)O)c1
InChIInChI=1S/C12H17NO5S/c1-8-5-9(2)7-10(6-8)19(17,18)13-11(3-4-14)12(15)16/h5-7,11,13-14H,3-4H2,1-2H3,(H,15,16)
InChIKeyPWSMHMQEXHGKOE-UHFFFAOYSA-N
XLogP0.42
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 50.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3,5-dimethylphenyl)sulfonylamino]hexanoic acid
CID 60640613
2-[(3,5-dimethylphenyl)sulfonylamino]-5-methoxypentanoic acid
CID 81086194
(2S)-4-hydroxy-2-[(4-methylsulfonylphenyl)sulfonylamino]butanoic acid
CID 104934935
(2R)-2-[(3-fluoro-4-methylphenyl)sulfonylamino]-4-hydroxybutanoic acid
CID 104933822
2-[(2-bromo-4-methylphenyl)sulfonylamino]-4-hydroxybutanoic acid
CID 61244418
(2S)-2-[(2-chloro-4-methylphenyl)sulfonylamino]-4-hydroxybutanoic acid
CID 104935068
(2R)-2-[(4-tert-butylphenyl)sulfonylamino]-4-hydroxybutanoic acid
CID 104933793
2-[(3,4-dimethoxyphenyl)sulfonylamino]-4-hydroxybutanoic acid
CID 61244059
2-[(4-chloro-2-methylphenyl)sulfonylamino]-4-hydroxybutanoic acid
CID 61244229
4-hydroxy-2-[(4-methyl-3-nitrophenyl)sulfonylamino]butanoic acid
CID 61244982
(2S)-2-[(3,5-difluorophenyl)sulfonylamino]pentanoic acid
CID 93252503
(2R)-2-[(3,5-dichlorophenyl)sulfonylamino]pentanoic acid
CID 93252465

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dimethylphenyl)sulfonylamino]-4-hydroxybutanoic acid?
The IUPAC name of 2-[(3,5-dimethylphenyl)sulfonylamino]-4-hydroxybutanoic acid (CID 61244974) is 2-[(3,5-dimethylphenyl)sulfonylamino]-4-hydroxybutanoic acid.
What is the SMILES notation for 2-[(3,5-dimethylphenyl)sulfonylamino]-4-hydroxybutanoic acid?
The canonical SMILES for 2-[(3,5-dimethylphenyl)sulfonylamino]-4-hydroxybutanoic acid is Cc1cc(C)cc(S(=O)(=O)NC(CCO)C(=O)O)c1.
What is the InChIKey of 2-[(3,5-dimethylphenyl)sulfonylamino]-4-hydroxybutanoic acid?
The InChIKey is PWSMHMQEXHGKOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO5S/c1-8-5-9(2)7-10(6-8)19(17,18)13-11(3-4-14)12(15)16/h5-7,11,13-14H,3-4H2,1-2H3,(H,15,16).
What are the key properties of 2-[(3,5-dimethylphenyl)sulfonylamino]-4-hydroxybutanoic acid?
2-[(3,5-dimethylphenyl)sulfonylamino]-4-hydroxybutanoic acid has a molecular weight of 287.34 g/mol, XLogP of 0.42, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dimethylphenyl)sulfonylamino]-4-hydroxybutanoic acid is sourced from PubChem (CID 61244974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).