3-[(3-bromophenyl)sulfonylamino]-2-methylpropanoic acid

C10H12BrNO4S — CID 55105551

IUPAC3-[(3-bromophenyl)sulfonylamino]-2-methylpropanoic acid
SMILESCC(CNS(=O)(=O)c1cccc(Br)c1)C(=O)O
InChIInChI=1S/C10H12BrNO4S/c1-7(10(13)14)6-12-17(15,16)9-4-2-3-8(11)5-9/h2-5,7,12H,6H2,1H3,(H,13,14)
InChIKeyVTPDVXXTSXZCDE-UHFFFAOYSA-N
MW322.18 g/mol
LogP1.45
Rot. Bonds5

About 3-[(3-bromophenyl)sulfonylamino]-2-methylpropanoic acid

3-[(3-bromophenyl)sulfonylamino]-2-methylpropanoic acid (PubChem CID 55105551) has the molecular formula C10H12BrNO4S and a molecular weight of 322.18 g/mol. Its IUPAC name is 3-[(3-bromophenyl)sulfonylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(3-bromophenyl)sulfonylamino]-2-methylpropanoic acid
PubChem CID55105551
Molecular FormulaC10H12BrNO4S
Molecular Weight322.18 g/mol
Exact Mass320.97
IUPAC Name3-[(3-bromophenyl)sulfonylamino]-2-methylpropanoic acid
SMILESCC(CNS(=O)(=O)c1cccc(Br)c1)C(=O)O
InChIInChI=1S/C10H12BrNO4S/c1-7(10(13)14)6-12-17(15,16)9-4-2-3-8(11)5-9/h2-5,7,12H,6H2,1H3,(H,13,14)
InChIKeyVTPDVXXTSXZCDE-UHFFFAOYSA-N
XLogP1.45
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.18
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(3-fluorophenyl)sulfonylamino]-2-methylpropanoic acid
CID 62674645
5-[(3-bromophenyl)sulfonylamino]-4-methylpentanoic acid
CID 82683808
3-bromo-N-(2-methylsulfinylpropyl)benzenesulfonamide
CID 115763681
(2S,3R)-2-[(3-bromophenyl)sulfonylamino]-3-hydroxybutanoic acid
CID 28828771
3-bromo-N-(2-hydroxy-4,4-dimethylpentyl)benzenesulfonamide
CID 103835454
3-bromo-N-[2-(2-hydroxypropylamino)ethyl]benzenesulfonamide
CID 113430481
3-[(3-bromophenyl)sulfonylamino]-N-(3-methylbutan-2-yl)propanamide
CID 55376365
N-(2-aminoethyl)-3-bromobenzenesulfonamide;hydrochloride
CID 119960213
3-[(3-fluoro-4-nitrophenyl)sulfonylamino]-2-methylpropanoic acid
CID 82844659
3-[3-[(3-bromophenyl)sulfonylamino]propanoylamino]butanoic acid
CID 119220969
CID 89275024
CID 89275024
2-methyl-3-[(1-methylpyrrol-3-yl)sulfonylamino]propanoic acid
CID 62675008

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromophenyl)sulfonylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[(3-bromophenyl)sulfonylamino]-2-methylpropanoic acid (CID 55105551) is 3-[(3-bromophenyl)sulfonylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[(3-bromophenyl)sulfonylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[(3-bromophenyl)sulfonylamino]-2-methylpropanoic acid is CC(CNS(=O)(=O)c1cccc(Br)c1)C(=O)O.
What is the InChIKey of 3-[(3-bromophenyl)sulfonylamino]-2-methylpropanoic acid?
The InChIKey is VTPDVXXTSXZCDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNO4S/c1-7(10(13)14)6-12-17(15,16)9-4-2-3-8(11)5-9/h2-5,7,12H,6H2,1H3,(H,13,14).
What are the key properties of 3-[(3-bromophenyl)sulfonylamino]-2-methylpropanoic acid?
3-[(3-bromophenyl)sulfonylamino]-2-methylpropanoic acid has a molecular weight of 322.18 g/mol, XLogP of 1.45, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromophenyl)sulfonylamino]-2-methylpropanoic acid is sourced from PubChem (CID 55105551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).