2-[(5-bromothiophen-2-yl)sulfonylamino]-3-phenylpropanoic acid

C13H12BrNO4S2 — CID 4083744

IUPAC2-[(5-bromothiophen-2-yl)sulfonylamino]-3-phenylpropanoic acid
SMILESO=C(O)C(Cc1ccccc1)NS(=O)(=O)c1ccc(Br)s1
InChIInChI=1S/C13H12BrNO4S2/c14-11-6-7-12(20-11)21(18,19)15-10(13(16)17)8-9-4-2-1-3-5-9/h1-7,10,15H,8H2,(H,16,17)
InChIKeyBMVLHGKVMNJUSG-UHFFFAOYSA-N
MW390.28 g/mol
LogP2.48
Rot. Bonds6

About 2-[(5-bromothiophen-2-yl)sulfonylamino]-3-phenylpropanoic acid

2-[(5-bromothiophen-2-yl)sulfonylamino]-3-phenylpropanoic acid (PubChem CID 4083744) has the molecular formula C13H12BrNO4S2 and a molecular weight of 390.28 g/mol. Its IUPAC name is 2-[(5-bromothiophen-2-yl)sulfonylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[(5-bromothiophen-2-yl)sulfonylamino]-3-phenylpropanoic acid
PubChem CID4083744
Molecular FormulaC13H12BrNO4S2
Molecular Weight390.28 g/mol
Exact Mass388.94
IUPAC Name2-[(5-bromothiophen-2-yl)sulfonylamino]-3-phenylpropanoic acid
SMILESO=C(O)C(Cc1ccccc1)NS(=O)(=O)c1ccc(Br)s1
InChIInChI=1S/C13H12BrNO4S2/c14-11-6-7-12(20-11)21(18,19)15-10(13(16)17)8-9-4-2-1-3-5-9/h1-7,10,15H,8H2,(H,16,17)
InChIKeyBMVLHGKVMNJUSG-UHFFFAOYSA-N
XLogP2.48
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.28
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromothiophen-2-yl)sulfonylamino]-3-phenylpropanoic acid?
The IUPAC name of 2-[(5-bromothiophen-2-yl)sulfonylamino]-3-phenylpropanoic acid (CID 4083744) is 2-[(5-bromothiophen-2-yl)sulfonylamino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[(5-bromothiophen-2-yl)sulfonylamino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[(5-bromothiophen-2-yl)sulfonylamino]-3-phenylpropanoic acid is O=C(O)C(Cc1ccccc1)NS(=O)(=O)c1ccc(Br)s1.
What is the InChIKey of 2-[(5-bromothiophen-2-yl)sulfonylamino]-3-phenylpropanoic acid?
The InChIKey is BMVLHGKVMNJUSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNO4S2/c14-11-6-7-12(20-11)21(18,19)15-10(13(16)17)8-9-4-2-1-3-5-9/h1-7,10,15H,8H2,(H,16,17).
What are the key properties of 2-[(5-bromothiophen-2-yl)sulfonylamino]-3-phenylpropanoic acid?
2-[(5-bromothiophen-2-yl)sulfonylamino]-3-phenylpropanoic acid has a molecular weight of 390.28 g/mol, XLogP of 2.48, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromothiophen-2-yl)sulfonylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 4083744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).