(2S)-2-[(3-bromo-4-chlorophenyl)sulfonylamino]-3,3-dimethylbutanoic acid

C12H15BrClNO4S — CID 106605293

IUPAC(2S)-2-[(3-bromo-4-chlorophenyl)sulfonylamino]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)[C@H](NS(=O)(=O)c1ccc(Cl)c(Br)c1)C(=O)O
InChIInChI=1S/C12H15BrClNO4S/c1-12(2,3)10(11(16)17)15-20(18,19)7-4-5-9(14)8(13)6-7/h4-6,10,15H,1-3H3,(H,16,17)/t10-/m1/s1
InChIKeyWKPQARYLJRDZBD-SNVBAGLBSA-N
MW384.68 g/mol
LogP2.88
Rot. Bonds4

About (2S)-2-[(3-bromo-4-chlorophenyl)sulfonylamino]-3,3-dimethylbutanoic acid

(2S)-2-[(3-bromo-4-chlorophenyl)sulfonylamino]-3,3-dimethylbutanoic acid (PubChem CID 106605293) has the molecular formula C12H15BrClNO4S and a molecular weight of 384.68 g/mol. Its IUPAC name is (2S)-2-[(3-bromo-4-chlorophenyl)sulfonylamino]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3-bromo-4-chlorophenyl)sulfonylamino]-3,3-dimethylbutanoic acid
PubChem CID106605293
Molecular FormulaC12H15BrClNO4S
Molecular Weight384.68 g/mol
Exact Mass382.96
IUPAC Name(2S)-2-[(3-bromo-4-chlorophenyl)sulfonylamino]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)[C@H](NS(=O)(=O)c1ccc(Cl)c(Br)c1)C(=O)O
InChIInChI=1S/C12H15BrClNO4S/c1-12(2,3)10(11(16)17)15-20(18,19)7-4-5-9(14)8(13)6-7/h4-6,10,15H,1-3H3,(H,16,17)/t10-/m1/s1
InChIKeyWKPQARYLJRDZBD-SNVBAGLBSA-N
XLogP2.88
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.68
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[(3,4-dimethylphenyl)sulfonylamino]-3,3-dimethylbutanoic acid
CID 61141889
(2R)-2-[(3-bromo-4-chlorophenyl)sulfonylamino]butanoic acid
CID 106605478
(2R)-2-[(2,4-dibromophenyl)sulfonylamino]-3,3-dimethylbutanoic acid
CID 103927043
3-bromo-4-chloro-N-propan-2-ylbenzenesulfonamide
CID 106545028
(2S)-2-(benzenesulfonamido)-3,3-dimethylbutanoic acid
CID 61142132
2-[(4-iodophenyl)sulfonylamino]-3,3-dimethylbutanoic acid
CID 43468127
tert-butyl (2S)-2-[(3-bromo-4-chlorophenyl)sulfonylamino]propanoate
CID 106546567
tert-butyl (2R)-2-[(3-bromo-4-chlorophenyl)sulfonylamino]propanoate
CID 106546545
(2S)-2-[(3-bromo-4-chlorophenyl)sulfonylamino]-4-methoxy-4-oxobutanoic acid
CID 106605388
(2R)-2-[(2,6-dichlorophenyl)sulfonylamino]-3,3-dimethylbutanoic acid
CID 103927101
2-[(3-bromo-4-chlorophenyl)sulfonylamino]pentanedioic acid
CID 106605240
3-bromo-4-chloro-N-(1-hydroxypropan-2-yl)benzenesulfonamide
CID 106546351

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-bromo-4-chlorophenyl)sulfonylamino]-3,3-dimethylbutanoic acid?
The IUPAC name of (2S)-2-[(3-bromo-4-chlorophenyl)sulfonylamino]-3,3-dimethylbutanoic acid (CID 106605293) is (2S)-2-[(3-bromo-4-chlorophenyl)sulfonylamino]-3,3-dimethylbutanoic acid.
What is the SMILES notation for (2S)-2-[(3-bromo-4-chlorophenyl)sulfonylamino]-3,3-dimethylbutanoic acid?
The canonical SMILES for (2S)-2-[(3-bromo-4-chlorophenyl)sulfonylamino]-3,3-dimethylbutanoic acid is CC(C)(C)[C@H](NS(=O)(=O)c1ccc(Cl)c(Br)c1)C(=O)O.
What is the InChIKey of (2S)-2-[(3-bromo-4-chlorophenyl)sulfonylamino]-3,3-dimethylbutanoic acid?
The InChIKey is WKPQARYLJRDZBD-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H15BrClNO4S/c1-12(2,3)10(11(16)17)15-20(18,19)7-4-5-9(14)8(13)6-7/h4-6,10,15H,1-3H3,(H,16,17)/t10-/m1/s1.
What are the key properties of (2S)-2-[(3-bromo-4-chlorophenyl)sulfonylamino]-3,3-dimethylbutanoic acid?
(2S)-2-[(3-bromo-4-chlorophenyl)sulfonylamino]-3,3-dimethylbutanoic acid has a molecular weight of 384.68 g/mol, XLogP of 2.88, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-bromo-4-chlorophenyl)sulfonylamino]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 106605293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).