(2R)-2-[(4-bromothiophen-3-yl)sulfonylamino]-3-methylbutanoic acid

C9H12BrNO4S2 — CID 136584791

IUPAC(2R)-2-[(4-bromothiophen-3-yl)sulfonylamino]-3-methylbutanoic acid
SMILESCC(C)[C@@H](NS(=O)(=O)c1cscc1Br)C(=O)O
InChIInChI=1S/C9H12BrNO4S2/c1-5(2)8(9(12)13)11-17(14,15)7-4-16-3-6(7)10/h3-5,8,11H,1-2H3,(H,12,13)/t8-/m1/s1
InChIKeyUALJJKJADBBVDJ-MRVPVSSYSA-N
MW342.24 g/mol
LogP1.90
Rot. Bonds5

About (2R)-2-[(4-bromothiophen-3-yl)sulfonylamino]-3-methylbutanoic acid

(2R)-2-[(4-bromothiophen-3-yl)sulfonylamino]-3-methylbutanoic acid (PubChem CID 136584791) has the molecular formula C9H12BrNO4S2 and a molecular weight of 342.24 g/mol. Its IUPAC name is (2R)-2-[(4-bromothiophen-3-yl)sulfonylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[(4-bromothiophen-3-yl)sulfonylamino]-3-methylbutanoic acid
PubChem CID136584791
Molecular FormulaC9H12BrNO4S2
Molecular Weight342.24 g/mol
Exact Mass340.94
IUPAC Name(2R)-2-[(4-bromothiophen-3-yl)sulfonylamino]-3-methylbutanoic acid
SMILESCC(C)[C@@H](NS(=O)(=O)c1cscc1Br)C(=O)O
InChIInChI=1S/C9H12BrNO4S2/c1-5(2)8(9(12)13)11-17(14,15)7-4-16-3-6(7)10/h3-5,8,11H,1-2H3,(H,12,13)/t8-/m1/s1
InChIKeyUALJJKJADBBVDJ-MRVPVSSYSA-N
XLogP1.90
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.24
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-bromo-4-(4-bromophenyl)phenyl]sulfonylamino]-3-methylbutanoic acid
CID 70184700
(2R)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoic acid
CID 972328
(2S,3R)-2-[(2,5-dibromothiophen-3-yl)sulfonylamino]-3-hydroxybutanoic acid
CID 104935243
(2S)-2-(benzenesulfonamido)-3-methylbutanoic acid;methane
CID 158887122
(2R)-2-[(5-bromo-4-chlorothiophen-2-yl)sulfonylamino]-3-methylbutanoic acid
CID 80577603
2-[(2-bromo-4,6-difluorophenyl)sulfonylamino]-3-methylbutanoic acid
CID 43237791
(2R)-2-[(2-bromo-6-chlorophenyl)sulfonylamino]-3-methylbutanoic acid
CID 120782373
(2S)-2-[(2,3-dichlorophenyl)sulfonylamino]-3-methylbutanoic acid
CID 61137287
3-[(4-bromothiophen-3-yl)sulfonylamino]propanoic acid
CID 136556833
(2R)-3-methyl-2-[(5-methylthiophen-2-yl)sulfonylamino]butanoic acid
CID 42255745
(2S)-3-methyl-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid
CID 28828998
(2R)-2-[(3-chloro-2-methylphenyl)sulfonylamino]-3-methylbutanoic acid
CID 79010898

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-bromothiophen-3-yl)sulfonylamino]-3-methylbutanoic acid?
The IUPAC name of (2R)-2-[(4-bromothiophen-3-yl)sulfonylamino]-3-methylbutanoic acid (CID 136584791) is (2R)-2-[(4-bromothiophen-3-yl)sulfonylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2R)-2-[(4-bromothiophen-3-yl)sulfonylamino]-3-methylbutanoic acid?
The canonical SMILES for (2R)-2-[(4-bromothiophen-3-yl)sulfonylamino]-3-methylbutanoic acid is CC(C)[C@@H](NS(=O)(=O)c1cscc1Br)C(=O)O.
What is the InChIKey of (2R)-2-[(4-bromothiophen-3-yl)sulfonylamino]-3-methylbutanoic acid?
The InChIKey is UALJJKJADBBVDJ-MRVPVSSYSA-N. The full InChI is InChI=1S/C9H12BrNO4S2/c1-5(2)8(9(12)13)11-17(14,15)7-4-16-3-6(7)10/h3-5,8,11H,1-2H3,(H,12,13)/t8-/m1/s1.
What are the key properties of (2R)-2-[(4-bromothiophen-3-yl)sulfonylamino]-3-methylbutanoic acid?
(2R)-2-[(4-bromothiophen-3-yl)sulfonylamino]-3-methylbutanoic acid has a molecular weight of 342.24 g/mol, XLogP of 1.90, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-bromothiophen-3-yl)sulfonylamino]-3-methylbutanoic acid is sourced from PubChem (CID 136584791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).