(2S)-2-[(5-bromo-2-methylphenyl)sulfonylamino]hexanoic acid

C13H18BrNO4S — CID 104934720

IUPAC(2S)-2-[(5-bromo-2-methylphenyl)sulfonylamino]hexanoic acid
SMILESCCCC[C@H](NS(=O)(=O)c1cc(Br)ccc1C)C(=O)O
InChIInChI=1S/C13H18BrNO4S/c1-3-4-5-11(13(16)17)15-20(18,19)12-8-10(14)7-6-9(12)2/h6-8,11,15H,3-5H2,1-2H3,(H,16,17)/t11-/m0/s1
InChIKeyCCSOJISCQSVBHG-NSHDSACASA-N
MW364.26 g/mol
LogP2.68
Rot. Bonds7

About (2S)-2-[(5-bromo-2-methylphenyl)sulfonylamino]hexanoic acid

(2S)-2-[(5-bromo-2-methylphenyl)sulfonylamino]hexanoic acid (PubChem CID 104934720) has the molecular formula C13H18BrNO4S and a molecular weight of 364.26 g/mol. Its IUPAC name is (2S)-2-[(5-bromo-2-methylphenyl)sulfonylamino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[(5-bromo-2-methylphenyl)sulfonylamino]hexanoic acid
PubChem CID104934720
Molecular FormulaC13H18BrNO4S
Molecular Weight364.26 g/mol
Exact Mass363.01
IUPAC Name(2S)-2-[(5-bromo-2-methylphenyl)sulfonylamino]hexanoic acid
SMILESCCCC[C@H](NS(=O)(=O)c1cc(Br)ccc1C)C(=O)O
InChIInChI=1S/C13H18BrNO4S/c1-3-4-5-11(13(16)17)15-20(18,19)12-8-10(14)7-6-9(12)2/h6-8,11,15H,3-5H2,1-2H3,(H,16,17)/t11-/m0/s1
InChIKeyCCSOJISCQSVBHG-NSHDSACASA-N
XLogP2.68
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.26
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[(5-bromo-2-methoxyphenyl)sulfonylamino]hexanoic acid
CID 104934669
(2S)-2-[(4-fluoro-2-methylphenyl)sulfonylamino]hexanoic acid
CID 104934769
(2R)-2-[(5-bromo-2-methylphenyl)sulfonylamino]propanoic acid
CID 54991350
2-[(5-fluoro-2-methylphenyl)sulfonylamino]pentanoic acid
CID 43631259
2-[(5-bromo-2-methoxyphenyl)sulfonylamino]pentanoic acid
CID 43631274
(2S)-2-[(4-bromo-2-fluorophenyl)sulfonylamino]pentanoic acid
CID 104934862
(2R)-2-[(5-cyano-2-methylphenyl)sulfonylamino]pentanoic acid
CID 104935465
2-[(2,5-dibromophenyl)sulfonylamino]-4-hydroxybutanoic acid
CID 61244954
2-[(3,5-dimethylphenyl)sulfonylamino]hexanoic acid
CID 60640613
5-bromo-2-methyl-N-propan-2-ylbenzenesulfonamide
CID 8777711
(2S)-2-[(2,5-dibromophenyl)sulfonylamino]pentanedioic acid
CID 61144002
5-amino-2-[(2,5-dibromophenyl)sulfonylamino]-5-oxopentanoic acid
CID 43084254

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-bromo-2-methylphenyl)sulfonylamino]hexanoic acid?
The IUPAC name of (2S)-2-[(5-bromo-2-methylphenyl)sulfonylamino]hexanoic acid (CID 104934720) is (2S)-2-[(5-bromo-2-methylphenyl)sulfonylamino]hexanoic acid.
What is the SMILES notation for (2S)-2-[(5-bromo-2-methylphenyl)sulfonylamino]hexanoic acid?
The canonical SMILES for (2S)-2-[(5-bromo-2-methylphenyl)sulfonylamino]hexanoic acid is CCCC[C@H](NS(=O)(=O)c1cc(Br)ccc1C)C(=O)O.
What is the InChIKey of (2S)-2-[(5-bromo-2-methylphenyl)sulfonylamino]hexanoic acid?
The InChIKey is CCSOJISCQSVBHG-NSHDSACASA-N. The full InChI is InChI=1S/C13H18BrNO4S/c1-3-4-5-11(13(16)17)15-20(18,19)12-8-10(14)7-6-9(12)2/h6-8,11,15H,3-5H2,1-2H3,(H,16,17)/t11-/m0/s1.
What are the key properties of (2S)-2-[(5-bromo-2-methylphenyl)sulfonylamino]hexanoic acid?
(2S)-2-[(5-bromo-2-methylphenyl)sulfonylamino]hexanoic acid has a molecular weight of 364.26 g/mol, XLogP of 2.68, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5-bromo-2-methylphenyl)sulfonylamino]hexanoic acid is sourced from PubChem (CID 104934720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).