4-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]-2-hydroxybutanoic acid

C9H12BrNO5S2 — CID 104936210

IUPAC4-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]-2-hydroxybutanoic acid
SMILESCc1cc(S(=O)(=O)NCCC(O)C(=O)O)sc1Br
InChIInChI=1S/C9H12BrNO5S2/c1-5-4-7(17-8(5)10)18(15,16)11-3-2-6(12)9(13)14/h4,6,11-12H,2-3H2,1H3,(H,13,14)
InChIKeyPSNOWBXWFUSEMX-UHFFFAOYSA-N
MW358.24 g/mol
LogP0.93
Rot. Bonds6

About 4-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]-2-hydroxybutanoic acid

4-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]-2-hydroxybutanoic acid (PubChem CID 104936210) has the molecular formula C9H12BrNO5S2 and a molecular weight of 358.24 g/mol. Its IUPAC name is 4-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]-2-hydroxybutanoic acid.

Molecular Properties

Compound Name4-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]-2-hydroxybutanoic acid
PubChem CID104936210
Molecular FormulaC9H12BrNO5S2
Molecular Weight358.24 g/mol
Exact Mass356.93
IUPAC Name4-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]-2-hydroxybutanoic acid
SMILESCc1cc(S(=O)(=O)NCCC(O)C(=O)O)sc1Br
InChIInChI=1S/C9H12BrNO5S2/c1-5-4-7(17-8(5)10)18(15,16)11-3-2-6(12)9(13)14/h4,6,11-12H,2-3H2,1H3,(H,13,14)
InChIKeyPSNOWBXWFUSEMX-UHFFFAOYSA-N
XLogP0.93
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.24
LogP ≤ 50.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]-2-hydroxypropanoic acid
CID 79987643
(2S)-4-[(5-chloro-4-methylthiophen-2-yl)sulfonylamino]-2-hydroxybutanoic acid
CID 103215118
(2S)-4-[(5-bromo-4-chlorothiophen-2-yl)sulfonylamino]-2-hydroxybutanoic acid
CID 104934085
N-(3-amino-3-phenylpropyl)-5-bromo-4-methylthiophene-2-sulfonamide
CID 80505327
3-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]-2-methoxypropanoic acid
CID 104936772
2-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]pentanoic acid
CID 79989177
5-bromo-4-methyl-N-[2-(methylamino)ethyl]thiophene-2-sulfonamide;hydrochloride
CID 119972955
5-bromo-4-methyl-N-(3-methyl-2-oxobutyl)thiophene-2-sulfonamide
CID 79987385
(2S)-2-hydroxy-4-[(2,4,6-trimethylphenyl)sulfonylamino]butanoic acid
CID 104933998
6-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]-4,4-dimethylhexanoic acid
CID 79997899
(2S)-2-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]-3-hydroxypropanoic acid
CID 79987764
(2R)-2-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]hexanedioic acid
CID 107266594

Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]-2-hydroxybutanoic acid?
The IUPAC name of 4-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]-2-hydroxybutanoic acid (CID 104936210) is 4-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]-2-hydroxybutanoic acid.
What is the SMILES notation for 4-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]-2-hydroxybutanoic acid?
The canonical SMILES for 4-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]-2-hydroxybutanoic acid is Cc1cc(S(=O)(=O)NCCC(O)C(=O)O)sc1Br.
What is the InChIKey of 4-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]-2-hydroxybutanoic acid?
The InChIKey is PSNOWBXWFUSEMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrNO5S2/c1-5-4-7(17-8(5)10)18(15,16)11-3-2-6(12)9(13)14/h4,6,11-12H,2-3H2,1H3,(H,13,14).
What are the key properties of 4-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]-2-hydroxybutanoic acid?
4-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]-2-hydroxybutanoic acid has a molecular weight of 358.24 g/mol, XLogP of 0.93, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]-2-hydroxybutanoic acid is sourced from PubChem (CID 104936210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).