2-[(2-bromo-4-methylphenyl)sulfonylamino]-4-hydroxybutanoic acid

C11H14BrNO5S — CID 61244418

IUPAC2-[(2-bromo-4-methylphenyl)sulfonylamino]-4-hydroxybutanoic acid
SMILESCc1ccc(S(=O)(=O)NC(CCO)C(=O)O)c(Br)c1
InChIInChI=1S/C11H14BrNO5S/c1-7-2-3-10(8(12)6-7)19(17,18)13-9(4-5-14)11(15)16/h2-3,6,9,13-14H,4-5H2,1H3,(H,15,16)
InChIKeyPYBDRWPQCXLSNR-UHFFFAOYSA-N
MW352.21 g/mol
LogP0.87
Rot. Bonds6

About 2-[(2-bromo-4-methylphenyl)sulfonylamino]-4-hydroxybutanoic acid

2-[(2-bromo-4-methylphenyl)sulfonylamino]-4-hydroxybutanoic acid (PubChem CID 61244418) has the molecular formula C11H14BrNO5S and a molecular weight of 352.21 g/mol. Its IUPAC name is 2-[(2-bromo-4-methylphenyl)sulfonylamino]-4-hydroxybutanoic acid.

Molecular Properties

Compound Name2-[(2-bromo-4-methylphenyl)sulfonylamino]-4-hydroxybutanoic acid
PubChem CID61244418
Molecular FormulaC11H14BrNO5S
Molecular Weight352.21 g/mol
Exact Mass350.98
IUPAC Name2-[(2-bromo-4-methylphenyl)sulfonylamino]-4-hydroxybutanoic acid
SMILESCc1ccc(S(=O)(=O)NC(CCO)C(=O)O)c(Br)c1
InChIInChI=1S/C11H14BrNO5S/c1-7-2-3-10(8(12)6-7)19(17,18)13-9(4-5-14)11(15)16/h2-3,6,9,13-14H,4-5H2,1H3,(H,15,16)
InChIKeyPYBDRWPQCXLSNR-UHFFFAOYSA-N
XLogP0.87
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.21
LogP ≤ 50.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2-bromo-4-methylphenyl)sulfonylamino]-3-hydroxypropanoic acid
CID 43132336
(2S)-2-[(2-chloro-4-methylphenyl)sulfonylamino]-4-hydroxybutanoic acid
CID 104935068
(2S)-2-[(2-bromophenyl)sulfonylamino]-4-hydroxybutanoic acid
CID 104935022
2-[(2,5-dibromophenyl)sulfonylamino]-4-hydroxybutanoic acid
CID 61244954
2-[(3,5-dimethylphenyl)sulfonylamino]-4-hydroxybutanoic acid
CID 61244974
2-[(4-chloro-2-methylphenyl)sulfonylamino]-4-hydroxybutanoic acid
CID 61244229
(2S)-2-[(2-bromo-4-fluorophenyl)sulfonylamino]pentanoic acid
CID 93331448
(2R)-2-[(2,4-dimethylphenyl)sulfonylamino]-3-hydroxypropanoic acid
CID 28831660
2-bromo-N-(1-hydroxybutan-2-yl)-4-methylbenzenesulfonamide
CID 43501641
2-bromo-N-[(2S)-1-hydroxybutan-2-yl]-4-methylbenzenesulfonamide
CID 93084038
(2S)-5-amino-2-[(2-chloro-4-methylphenyl)sulfonylamino]-5-oxopentanoic acid
CID 61141634
(2R)-2-[(2,5-dimethylthiophen-3-yl)sulfonylamino]-4-hydroxybutanoic acid
CID 104933846

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-4-methylphenyl)sulfonylamino]-4-hydroxybutanoic acid?
The IUPAC name of 2-[(2-bromo-4-methylphenyl)sulfonylamino]-4-hydroxybutanoic acid (CID 61244418) is 2-[(2-bromo-4-methylphenyl)sulfonylamino]-4-hydroxybutanoic acid.
What is the SMILES notation for 2-[(2-bromo-4-methylphenyl)sulfonylamino]-4-hydroxybutanoic acid?
The canonical SMILES for 2-[(2-bromo-4-methylphenyl)sulfonylamino]-4-hydroxybutanoic acid is Cc1ccc(S(=O)(=O)NC(CCO)C(=O)O)c(Br)c1.
What is the InChIKey of 2-[(2-bromo-4-methylphenyl)sulfonylamino]-4-hydroxybutanoic acid?
The InChIKey is PYBDRWPQCXLSNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO5S/c1-7-2-3-10(8(12)6-7)19(17,18)13-9(4-5-14)11(15)16/h2-3,6,9,13-14H,4-5H2,1H3,(H,15,16).
What are the key properties of 2-[(2-bromo-4-methylphenyl)sulfonylamino]-4-hydroxybutanoic acid?
2-[(2-bromo-4-methylphenyl)sulfonylamino]-4-hydroxybutanoic acid has a molecular weight of 352.21 g/mol, XLogP of 0.87, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromo-4-methylphenyl)sulfonylamino]-4-hydroxybutanoic acid is sourced from PubChem (CID 61244418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).