(2S,3R)-2-[(3-bromophenyl)sulfonylamino]-3-hydroxybutanoic acid

C10H12BrNO5S — CID 28828771

IUPAC(2S,3R)-2-[(3-bromophenyl)sulfonylamino]-3-hydroxybutanoic acid
SMILESC[C@@H](O)[C@H](NS(=O)(=O)c1cccc(Br)c1)C(=O)O
InChIInChI=1S/C10H12BrNO5S/c1-6(13)9(10(14)15)12-18(16,17)8-4-2-3-7(11)5-8/h2-6,9,12-13H,1H3,(H,14,15)/t6-,9+/m1/s1
InChIKeyQXJFQJBKMDVXJS-MUWHJKNJSA-N
MW338.18 g/mol
LogP0.56
Rot. Bonds5

About (2S,3R)-2-[(3-bromophenyl)sulfonylamino]-3-hydroxybutanoic acid

(2S,3R)-2-[(3-bromophenyl)sulfonylamino]-3-hydroxybutanoic acid (PubChem CID 28828771) has the molecular formula C10H12BrNO5S and a molecular weight of 338.18 g/mol. Its IUPAC name is (2S,3R)-2-[(3-bromophenyl)sulfonylamino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-[(3-bromophenyl)sulfonylamino]-3-hydroxybutanoic acid
PubChem CID28828771
Molecular FormulaC10H12BrNO5S
Molecular Weight338.18 g/mol
Exact Mass336.96
IUPAC Name(2S,3R)-2-[(3-bromophenyl)sulfonylamino]-3-hydroxybutanoic acid
SMILESC[C@@H](O)[C@H](NS(=O)(=O)c1cccc(Br)c1)C(=O)O
InChIInChI=1S/C10H12BrNO5S/c1-6(13)9(10(14)15)12-18(16,17)8-4-2-3-7(11)5-8/h2-6,9,12-13H,1H3,(H,14,15)/t6-,9+/m1/s1
InChIKeyQXJFQJBKMDVXJS-MUWHJKNJSA-N
XLogP0.56
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 ≤ 50.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3-acetylphenyl)sulfonylamino]-3-hydroxybutanoic acid
CID 43080124
methyl 2-[(3-bromophenyl)sulfonylamino]-3-methylbutanoate
CID 3680646
2-[(4-bromo-2-chlorophenyl)sulfonylamino]-3-hydroxybutanoic acid
CID 43084117
3-[(3-bromophenyl)sulfonylamino]-2-methylpropanoic acid
CID 55105551
3-bromo-N-[(2S)-butan-2-yl]benzenesulfonamide
CID 7510199
(2S,3R)-2-[(4-bromo-2,6-dichlorophenyl)sulfonylamino]-3-hydroxybutanoic acid
CID 28828747
2-[(3-bromophenyl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 43084186
(2R)-2-[(3-bromophenyl)sulfonylamino]-N-propylpropanamide
CID 8800873
(2S)-2-[(3-bromophenyl)sulfonylamino]octanedioic acid
CID 90926104
3-bromo-N-(1,1-dimethoxypropan-2-yl)benzenesulfonamide
CID 5147367
3-bromo-N-(1-methylsulfonylpropan-2-yl)benzenesulfonamide
CID 64642680
3-[(1-carboxy-2-methylpropyl)sulfamoyl]benzoic acid
CID 3476550

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[(3-bromophenyl)sulfonylamino]-3-hydroxybutanoic acid?
The IUPAC name of (2S,3R)-2-[(3-bromophenyl)sulfonylamino]-3-hydroxybutanoic acid (CID 28828771) is (2S,3R)-2-[(3-bromophenyl)sulfonylamino]-3-hydroxybutanoic acid.
What is the SMILES notation for (2S,3R)-2-[(3-bromophenyl)sulfonylamino]-3-hydroxybutanoic acid?
The canonical SMILES for (2S,3R)-2-[(3-bromophenyl)sulfonylamino]-3-hydroxybutanoic acid is C[C@@H](O)[C@H](NS(=O)(=O)c1cccc(Br)c1)C(=O)O.
What is the InChIKey of (2S,3R)-2-[(3-bromophenyl)sulfonylamino]-3-hydroxybutanoic acid?
The InChIKey is QXJFQJBKMDVXJS-MUWHJKNJSA-N. The full InChI is InChI=1S/C10H12BrNO5S/c1-6(13)9(10(14)15)12-18(16,17)8-4-2-3-7(11)5-8/h2-6,9,12-13H,1H3,(H,14,15)/t6-,9+/m1/s1.
What are the key properties of (2S,3R)-2-[(3-bromophenyl)sulfonylamino]-3-hydroxybutanoic acid?
(2S,3R)-2-[(3-bromophenyl)sulfonylamino]-3-hydroxybutanoic acid has a molecular weight of 338.18 g/mol, XLogP of 0.56, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[(3-bromophenyl)sulfonylamino]-3-hydroxybutanoic acid is sourced from PubChem (CID 28828771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).