3-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]-2-methoxypropanoic acid

C9H12BrNO5S2 — CID 104936772

IUPAC3-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]-2-methoxypropanoic acid
SMILESCOC(CNS(=O)(=O)c1cc(C)c(Br)s1)C(=O)O
InChIInChI=1S/C9H12BrNO5S2/c1-5-3-7(17-8(5)10)18(14,15)11-4-6(16-2)9(12)13/h3,6,11H,4H2,1-2H3,(H,12,13)
InChIKeyOJNMDBLTSDNZPA-UHFFFAOYSA-N
MW358.24 g/mol
LogP1.20
Rot. Bonds6

About 3-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]-2-methoxypropanoic acid

3-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]-2-methoxypropanoic acid (PubChem CID 104936772) has the molecular formula C9H12BrNO5S2 and a molecular weight of 358.24 g/mol. Its IUPAC name is 3-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]-2-methoxypropanoic acid.

Molecular Properties

Compound Name3-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]-2-methoxypropanoic acid
PubChem CID104936772
Molecular FormulaC9H12BrNO5S2
Molecular Weight358.24 g/mol
Exact Mass356.93
IUPAC Name3-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]-2-methoxypropanoic acid
SMILESCOC(CNS(=O)(=O)c1cc(C)c(Br)s1)C(=O)O
InChIInChI=1S/C9H12BrNO5S2/c1-5-3-7(17-8(5)10)18(14,15)11-4-6(16-2)9(12)13/h3,6,11H,4H2,1-2H3,(H,12,13)
InChIKeyOJNMDBLTSDNZPA-UHFFFAOYSA-N
XLogP1.20
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.24
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]-2-hydroxypropanoic acid
CID 79987643
4-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]-2-hydroxybutanoic acid
CID 104936210
5-bromo-N-(2-bromo-4,4-dimethylpentyl)-4-methylthiophene-2-sulfonamide
CID 107158081
5-bromo-4-methyl-N-(3-methyl-2-oxobutyl)thiophene-2-sulfonamide
CID 79987385
5-bromo-N-[2-(dimethylamino)propyl]-4-methylthiophene-2-sulfonamide
CID 79925416
3-[(4-fluoro-2,6-dimethylphenyl)sulfonylamino]-2-methoxypropanoic acid
CID 106108260
5-bromo-N-(4-bromo-2-methylbutyl)-4-methylthiophene-2-sulfonamide
CID 114295146
(2S)-2-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]-3-hydroxypropanoic acid
CID 79987764
3-[(2,4-dimethylphenyl)sulfonylamino]-2-methoxypropanoic acid
CID 104936827
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
methyl 3-[(5-bromo-4-chlorothiophen-2-yl)sulfonylamino]-2-chloropropanoate
CID 103493476

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]-2-methoxypropanoic acid?
The IUPAC name of 3-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]-2-methoxypropanoic acid (CID 104936772) is 3-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]-2-methoxypropanoic acid.
What is the SMILES notation for 3-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]-2-methoxypropanoic acid?
The canonical SMILES for 3-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]-2-methoxypropanoic acid is COC(CNS(=O)(=O)c1cc(C)c(Br)s1)C(=O)O.
What is the InChIKey of 3-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]-2-methoxypropanoic acid?
The InChIKey is OJNMDBLTSDNZPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrNO5S2/c1-5-3-7(17-8(5)10)18(14,15)11-4-6(16-2)9(12)13/h3,6,11H,4H2,1-2H3,(H,12,13).
What are the key properties of 3-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]-2-methoxypropanoic acid?
3-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]-2-methoxypropanoic acid has a molecular weight of 358.24 g/mol, XLogP of 1.20, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]-2-methoxypropanoic acid is sourced from PubChem (CID 104936772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).