2-[(2-bromo-4-methylphenyl)sulfonylamino]-3-hydroxypropanoic acid

C10H12BrNO5S — CID 43132336

IUPAC2-[(2-bromo-4-methylphenyl)sulfonylamino]-3-hydroxypropanoic acid
SMILESCc1ccc(S(=O)(=O)NC(CO)C(=O)O)c(Br)c1
InChIInChI=1S/C10H12BrNO5S/c1-6-2-3-9(7(11)4-6)18(16,17)12-8(5-13)10(14)15/h2-4,8,12-13H,5H2,1H3,(H,14,15)
InChIKeyDHQRZUNZYQJZNR-UHFFFAOYSA-N
MW338.18 g/mol
LogP0.48
Rot. Bonds5

About 2-[(2-bromo-4-methylphenyl)sulfonylamino]-3-hydroxypropanoic acid

2-[(2-bromo-4-methylphenyl)sulfonylamino]-3-hydroxypropanoic acid (PubChem CID 43132336) has the molecular formula C10H12BrNO5S and a molecular weight of 338.18 g/mol. Its IUPAC name is 2-[(2-bromo-4-methylphenyl)sulfonylamino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name2-[(2-bromo-4-methylphenyl)sulfonylamino]-3-hydroxypropanoic acid
PubChem CID43132336
Molecular FormulaC10H12BrNO5S
Molecular Weight338.18 g/mol
Exact Mass336.96
IUPAC Name2-[(2-bromo-4-methylphenyl)sulfonylamino]-3-hydroxypropanoic acid
SMILESCc1ccc(S(=O)(=O)NC(CO)C(=O)O)c(Br)c1
InChIInChI=1S/C10H12BrNO5S/c1-6-2-3-9(7(11)4-6)18(16,17)12-8(5-13)10(14)15/h2-4,8,12-13H,5H2,1H3,(H,14,15)
InChIKeyDHQRZUNZYQJZNR-UHFFFAOYSA-N
XLogP0.48
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.18
LogP ≤ 50.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2-bromo-4-methylphenyl)sulfonylamino]-4-hydroxybutanoic acid
CID 61244418
(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
(2R)-3-hydroxy-2-[(2-methoxy-5-methylphenyl)sulfonylamino]propanoic acid
CID 80751486
(2R)-2-[(2-bromo-4,5-dimethoxyphenyl)sulfonylamino]-3-hydroxypropanoic acid
CID 80755913
(2R)-3-hydroxy-2-[(2-methylphenyl)sulfonylamino]propanoic acid
CID 80750989
(2S)-2-[(4-acetamido-2-methylphenyl)sulfonylamino]-3-hydroxypropanoic acid
CID 71387146
(2S)-2-[(2-chloro-4-methylphenyl)sulfonylamino]-4-hydroxybutanoic acid
CID 104935068
N-[(2R)-1-aminopropan-2-yl]-2-bromo-4-methylbenzenesulfonamide
CID 104873294
(2S)-2-[(2-bromo-4-fluorophenyl)sulfonylamino]pentanoic acid
CID 93331448
2-bromo-N-(3,3-dimethylbutan-2-yl)-4-methylbenzenesulfonamide
CID 115622947

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-4-methylphenyl)sulfonylamino]-3-hydroxypropanoic acid?
The IUPAC name of 2-[(2-bromo-4-methylphenyl)sulfonylamino]-3-hydroxypropanoic acid (CID 43132336) is 2-[(2-bromo-4-methylphenyl)sulfonylamino]-3-hydroxypropanoic acid.
What is the SMILES notation for 2-[(2-bromo-4-methylphenyl)sulfonylamino]-3-hydroxypropanoic acid?
The canonical SMILES for 2-[(2-bromo-4-methylphenyl)sulfonylamino]-3-hydroxypropanoic acid is Cc1ccc(S(=O)(=O)NC(CO)C(=O)O)c(Br)c1.
What is the InChIKey of 2-[(2-bromo-4-methylphenyl)sulfonylamino]-3-hydroxypropanoic acid?
The InChIKey is DHQRZUNZYQJZNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNO5S/c1-6-2-3-9(7(11)4-6)18(16,17)12-8(5-13)10(14)15/h2-4,8,12-13H,5H2,1H3,(H,14,15).
What are the key properties of 2-[(2-bromo-4-methylphenyl)sulfonylamino]-3-hydroxypropanoic acid?
2-[(2-bromo-4-methylphenyl)sulfonylamino]-3-hydroxypropanoic acid has a molecular weight of 338.18 g/mol, XLogP of 0.48, 5 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]-3-hydroxypropanoic acid is sourced from PubChem (CID 43132336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).