(2S)-2-[(4-bromophenyl)sulfonylamino]-3-methylbutanoate

C11H13BrNO4S- — CID 6933555

IUPAC(2S)-2-[(4-bromophenyl)sulfonylamino]-3-methylbutanoate
SMILESCC(C)[C@H](NS(=O)(=O)c1ccc(Br)cc1)C(=O)[O-]
InChIInChI=1S/C11H14BrNO4S/c1-7(2)10(11(14)15)13-18(16,17)9-5-3-8(12)4-6-9/h3-7,10,13H,1-2H3,(H,14,15)/p-1/t10-/m0/s1
InChIKeyOWOVDTSLIWUYRA-JTQLQIEISA-M
MW335.20 g/mol
LogP0.50
Rot. Bonds5

About (2S)-2-[(4-bromophenyl)sulfonylamino]-3-methylbutanoate

(2S)-2-[(4-bromophenyl)sulfonylamino]-3-methylbutanoate (PubChem CID 6933555) has the molecular formula C11H13BrNO4S- and a molecular weight of 335.20 g/mol. Its IUPAC name is (2S)-2-[(4-bromophenyl)sulfonylamino]-3-methylbutanoate.

Molecular Properties

Compound Name(2S)-2-[(4-bromophenyl)sulfonylamino]-3-methylbutanoate
PubChem CID6933555
Molecular FormulaC11H13BrNO4S-
Molecular Weight335.20 g/mol
Exact Mass333.98
IUPAC Name(2S)-2-[(4-bromophenyl)sulfonylamino]-3-methylbutanoate
SMILESCC(C)[C@H](NS(=O)(=O)c1ccc(Br)cc1)C(=O)[O-]
InChIInChI=1S/C11H14BrNO4S/c1-7(2)10(11(14)15)13-18(16,17)9-5-3-8(12)4-6-9/h3-7,10,13H,1-2H3,(H,14,15)/p-1/t10-/m0/s1
InChIKeyOWOVDTSLIWUYRA-JTQLQIEISA-M
XLogP0.50
TPSA86.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.20
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[(4-acetamidophenyl)sulfonylamino]-3-methylbutanoate
CID 7314858
N-[(2S)-1-(2-acetylhydrazinyl)-3-methyl-1-oxobutan-2-yl]-4-bromobenzenesulfonamide
CID 9166071
tert-butyl 2-[(4-bromophenyl)sulfonylamino]-3-methylbutanoate
CID 54389295
2-methylprop-2-enyl (2R)-2-[(4-bromophenyl)sulfonylamino]-3-methylbutanoate
CID 51969937
4-bromo-N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]benzenesulfonamide
CID 27670291
(2R)-N-(4-bromophenyl)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanamide
CID 1274947
(2R)-2-[[4-[(E)-2-carboxylatoethenyl]phenyl]sulfonylamino]-3-methylbutanoate
CID 6936085
2-[(4-bromophenyl)sulfonylamino]-3-methyl-N-[2-(methylamino)ethyl]butanamide;hydrochloride
CID 119499904
(2S)-2-[(4-bromophenyl)sulfonylamino]-3-methyl-N-prop-2-ynylbutanamide
CID 60618353
(2R)-2-[(4-bromophenyl)sulfonylamino]-3-hydroxypropanoate
CID 2340139
(2S,3R)-2-[(4-bromophenyl)sulfonylamino]-3-methylpentanoic acid
CID 6362488
tert-butyl 2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-3-methylbutanoate
CID 70212133

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-bromophenyl)sulfonylamino]-3-methylbutanoate?
The IUPAC name of (2S)-2-[(4-bromophenyl)sulfonylamino]-3-methylbutanoate (CID 6933555) is (2S)-2-[(4-bromophenyl)sulfonylamino]-3-methylbutanoate.
What is the SMILES notation for (2S)-2-[(4-bromophenyl)sulfonylamino]-3-methylbutanoate?
The canonical SMILES for (2S)-2-[(4-bromophenyl)sulfonylamino]-3-methylbutanoate is CC(C)[C@H](NS(=O)(=O)c1ccc(Br)cc1)C(=O)[O-].
What is the InChIKey of (2S)-2-[(4-bromophenyl)sulfonylamino]-3-methylbutanoate?
The InChIKey is OWOVDTSLIWUYRA-JTQLQIEISA-M. The full InChI is InChI=1S/C11H14BrNO4S/c1-7(2)10(11(14)15)13-18(16,17)9-5-3-8(12)4-6-9/h3-7,10,13H,1-2H3,(H,14,15)/p-1/t10-/m0/s1.
What are the key properties of (2S)-2-[(4-bromophenyl)sulfonylamino]-3-methylbutanoate?
(2S)-2-[(4-bromophenyl)sulfonylamino]-3-methylbutanoate has a molecular weight of 335.20 g/mol, XLogP of 0.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-bromophenyl)sulfonylamino]-3-methylbutanoate is sourced from PubChem (CID 6933555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).