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

C9H12BrNO5S2 — CID 62478980

IUPAC2-[(3-bromothiophen-2-yl)sulfonylamino]-4-methoxybutanoic acid
SMILESCOCCC(NS(=O)(=O)c1sccc1Br)C(=O)O
InChIInChI=1S/C9H12BrNO5S2/c1-16-4-2-7(8(12)13)11-18(14,15)9-6(10)3-5-17-9/h3,5,7,11H,2,4H2,1H3,(H,12,13)
InChIKeyFHVVCOJZHIWZIQ-UHFFFAOYSA-N
MW358.24 g/mol
LogP1.28
Rot. Bonds7

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

2-[(3-bromothiophen-2-yl)sulfonylamino]-4-methoxybutanoic acid (PubChem CID 62478980) has the molecular formula C9H12BrNO5S2 and a molecular weight of 358.24 g/mol. Its IUPAC name is 2-[(3-bromothiophen-2-yl)sulfonylamino]-4-methoxybutanoic acid.

Molecular Properties

Compound Name2-[(3-bromothiophen-2-yl)sulfonylamino]-4-methoxybutanoic acid
PubChem CID62478980
Molecular FormulaC9H12BrNO5S2
Molecular Weight358.24 g/mol
Exact Mass356.93
IUPAC Name2-[(3-bromothiophen-2-yl)sulfonylamino]-4-methoxybutanoic acid
SMILESCOCCC(NS(=O)(=O)c1sccc1Br)C(=O)O
InChIInChI=1S/C9H12BrNO5S2/c1-16-4-2-7(8(12)13)11-18(14,15)9-6(10)3-5-17-9/h3,5,7,11H,2,4H2,1H3,(H,12,13)
InChIKeyFHVVCOJZHIWZIQ-UHFFFAOYSA-N
XLogP1.28
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.24
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-amino-2-[(3-bromothiophen-2-yl)sulfonylamino]-5-oxopentanoic acid
CID 61063305
2-[(3-bromothiophene-2-carbonyl)amino]-4-methoxybutanoic acid
CID 63804280
4-methoxy-2-[(5-methylthiophen-2-yl)sulfonylamino]butanoic acid
CID 62478448
2-[(3-bromothiophen-2-yl)sulfonylamino]-N-(2-methoxyethyl)acetamide
CID 113225778
4-methoxy-2-[(2-methoxyphenyl)sulfonylamino]butanoic acid
CID 62479342
2-[(4-ethoxyphenyl)sulfonylamino]-4-methoxybutanoic acid
CID 62478985
2-[(3-bromothiophen-2-yl)sulfonylamino]-N'-hydroxybutanimidamide
CID 109374287
4-methoxy-2-(1H-pyrazol-4-ylsulfonylamino)butanoic acid
CID 55075853
2-[(5-fluoro-2-methylphenyl)sulfonylamino]-4-methoxybutanoic acid
CID 62480757
3-bromo-N-(1-phenylpropyl)thiophene-2-sulfonamide
CID 62047666
4-methoxy-2-[(3-methylthiophene-2-carbonyl)amino]butanoic acid
CID 62479640
2-[(4-chloro-2-methoxyphenyl)sulfonylamino]-4-methoxybutanoic acid
CID 62478089

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromothiophen-2-yl)sulfonylamino]-4-methoxybutanoic acid?
The IUPAC name of 2-[(3-bromothiophen-2-yl)sulfonylamino]-4-methoxybutanoic acid (CID 62478980) is 2-[(3-bromothiophen-2-yl)sulfonylamino]-4-methoxybutanoic acid.
What is the SMILES notation for 2-[(3-bromothiophen-2-yl)sulfonylamino]-4-methoxybutanoic acid?
The canonical SMILES for 2-[(3-bromothiophen-2-yl)sulfonylamino]-4-methoxybutanoic acid is COCCC(NS(=O)(=O)c1sccc1Br)C(=O)O.
What is the InChIKey of 2-[(3-bromothiophen-2-yl)sulfonylamino]-4-methoxybutanoic acid?
The InChIKey is FHVVCOJZHIWZIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrNO5S2/c1-16-4-2-7(8(12)13)11-18(14,15)9-6(10)3-5-17-9/h3,5,7,11H,2,4H2,1H3,(H,12,13).
What are the key properties of 2-[(3-bromothiophen-2-yl)sulfonylamino]-4-methoxybutanoic acid?
2-[(3-bromothiophen-2-yl)sulfonylamino]-4-methoxybutanoic acid has a molecular weight of 358.24 g/mol, XLogP of 1.28, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromothiophen-2-yl)sulfonylamino]-4-methoxybutanoic acid is sourced from PubChem (CID 62478980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).