3-[(4-bromophenyl)sulfonyl-methylamino]thiophene-2-carboxylic acid

C12H10BrNO4S2 — CID 51042776

IUPAC3-[(4-bromophenyl)sulfonyl-methylamino]thiophene-2-carboxylic acid
SMILESCN(c1ccsc1C(=O)O)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C12H10BrNO4S2/c1-14(10-6-7-19-11(10)12(15)16)20(17,18)9-4-2-8(13)3-5-9/h2-7H,1H3,(H,15,16)
InChIKeyJKTIXBKLTDKZMV-UHFFFAOYSA-N
MW376.25 g/mol
LogP3.03
Rot. Bonds4

About 3-[(4-bromophenyl)sulfonyl-methylamino]thiophene-2-carboxylic acid

3-[(4-bromophenyl)sulfonyl-methylamino]thiophene-2-carboxylic acid (PubChem CID 51042776) has the molecular formula C12H10BrNO4S2 and a molecular weight of 376.25 g/mol. Its IUPAC name is 3-[(4-bromophenyl)sulfonyl-methylamino]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(4-bromophenyl)sulfonyl-methylamino]thiophene-2-carboxylic acid
PubChem CID51042776
Molecular FormulaC12H10BrNO4S2
Molecular Weight376.25 g/mol
Exact Mass374.92
IUPAC Name3-[(4-bromophenyl)sulfonyl-methylamino]thiophene-2-carboxylic acid
SMILESCN(c1ccsc1C(=O)O)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C12H10BrNO4S2/c1-14(10-6-7-19-11(10)12(15)16)20(17,18)9-4-2-8(13)3-5-9/h2-7H,1H3,(H,15,16)
InChIKeyJKTIXBKLTDKZMV-UHFFFAOYSA-N
XLogP3.03
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.25
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromophenyl)sulfonyl-methylamino]thiophene-2-carboxylic acid?
The IUPAC name of 3-[(4-bromophenyl)sulfonyl-methylamino]thiophene-2-carboxylic acid (CID 51042776) is 3-[(4-bromophenyl)sulfonyl-methylamino]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(4-bromophenyl)sulfonyl-methylamino]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[(4-bromophenyl)sulfonyl-methylamino]thiophene-2-carboxylic acid is CN(c1ccsc1C(=O)O)S(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of 3-[(4-bromophenyl)sulfonyl-methylamino]thiophene-2-carboxylic acid?
The InChIKey is JKTIXBKLTDKZMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrNO4S2/c1-14(10-6-7-19-11(10)12(15)16)20(17,18)9-4-2-8(13)3-5-9/h2-7H,1H3,(H,15,16).
What are the key properties of 3-[(4-bromophenyl)sulfonyl-methylamino]thiophene-2-carboxylic acid?
3-[(4-bromophenyl)sulfonyl-methylamino]thiophene-2-carboxylic acid has a molecular weight of 376.25 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromophenyl)sulfonyl-methylamino]thiophene-2-carboxylic acid is sourced from PubChem (CID 51042776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).