3-(bromomethylsulfonylamino)-3-thiophen-2-ylpropanoic acid

C8H10BrNO4S2 — CID 83083626

IUPAC3-(bromomethylsulfonylamino)-3-thiophen-2-ylpropanoic acid
SMILESO=C(O)CC(NS(=O)(=O)CBr)c1cccs1
InChIInChI=1S/C8H10BrNO4S2/c9-5-16(13,14)10-6(4-8(11)12)7-2-1-3-15-7/h1-3,6,10H,4-5H2,(H,11,12)
InChIKeyPNAIMHDRMNBLGG-UHFFFAOYSA-N
MW328.21 g/mol
LogP1.54
Rot. Bonds6

About 3-(bromomethylsulfonylamino)-3-thiophen-2-ylpropanoic acid

3-(bromomethylsulfonylamino)-3-thiophen-2-ylpropanoic acid (PubChem CID 83083626) has the molecular formula C8H10BrNO4S2 and a molecular weight of 328.21 g/mol. Its IUPAC name is 3-(bromomethylsulfonylamino)-3-thiophen-2-ylpropanoic acid.

Molecular Properties

Compound Name3-(bromomethylsulfonylamino)-3-thiophen-2-ylpropanoic acid
PubChem CID83083626
Molecular FormulaC8H10BrNO4S2
Molecular Weight328.21 g/mol
Exact Mass326.92
IUPAC Name3-(bromomethylsulfonylamino)-3-thiophen-2-ylpropanoic acid
SMILESO=C(O)CC(NS(=O)(=O)CBr)c1cccs1
InChIInChI=1S/C8H10BrNO4S2/c9-5-16(13,14)10-6(4-8(11)12)7-2-1-3-15-7/h1-3,6,10H,4-5H2,(H,11,12)
InChIKeyPNAIMHDRMNBLGG-UHFFFAOYSA-N
XLogP1.54
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-[(3-methoxy-3-oxo-1-thiophen-2-ylpropyl)sulfamoyl]propanoic acid
CID 43714462
3-[(4-chlorophenyl)sulfonylamino]-3-thiophen-2-ylpropanoic acid
CID 3655458
3-(3-methylbutan-2-ylamino)-3-thiophen-2-ylpropanoic acid
CID 43727724
3-[(2-amino-2-methylpropanoyl)amino]-3-thiophen-2-ylpropanoic acid
CID 61266982
3-(2-chloropropanoylamino)-3-thiophen-2-ylpropanoic acid
CID 43700897
3-(butanoylamino)-3-thiophen-2-ylpropanoic acid
CID 60750131
3-[(2-aminobenzoyl)amino]-3-thiophen-2-ylpropanoic acid
CID 61213668
N-(1-thiophen-2-ylpropyl)ethanesulfonamide
CID 47372817
3-(butylamino)-3-thiophen-2-ylpropanoic acid
CID 43727779
3-(dicyclopropylmethylamino)-3-thiophen-2-ylpropanoic acid
CID 43727742
3-(1H-pyrrol-2-ylmethylamino)-3-thiophen-2-ylpropanoic acid
CID 62329407
methyl 3-(benzenesulfonamido)-3-thiophen-2-ylpropanoate
CID 60715441

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethylsulfonylamino)-3-thiophen-2-ylpropanoic acid?
The IUPAC name of 3-(bromomethylsulfonylamino)-3-thiophen-2-ylpropanoic acid (CID 83083626) is 3-(bromomethylsulfonylamino)-3-thiophen-2-ylpropanoic acid.
What is the SMILES notation for 3-(bromomethylsulfonylamino)-3-thiophen-2-ylpropanoic acid?
The canonical SMILES for 3-(bromomethylsulfonylamino)-3-thiophen-2-ylpropanoic acid is O=C(O)CC(NS(=O)(=O)CBr)c1cccs1.
What is the InChIKey of 3-(bromomethylsulfonylamino)-3-thiophen-2-ylpropanoic acid?
The InChIKey is PNAIMHDRMNBLGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10BrNO4S2/c9-5-16(13,14)10-6(4-8(11)12)7-2-1-3-15-7/h1-3,6,10H,4-5H2,(H,11,12).
What are the key properties of 3-(bromomethylsulfonylamino)-3-thiophen-2-ylpropanoic acid?
3-(bromomethylsulfonylamino)-3-thiophen-2-ylpropanoic acid has a molecular weight of 328.21 g/mol, XLogP of 1.54, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethylsulfonylamino)-3-thiophen-2-ylpropanoic acid is sourced from PubChem (CID 83083626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).