4-[[(3-bromothiophen-2-yl)sulfonyl-methylamino]methyl]benzoic acid

C13H12BrNO4S2 — CID 61072549

IUPAC4-[[(3-bromothiophen-2-yl)sulfonyl-methylamino]methyl]benzoic acid
SMILESCN(Cc1ccc(C(=O)O)cc1)S(=O)(=O)c1sccc1Br
InChIInChI=1S/C13H12BrNO4S2/c1-15(21(18,19)13-11(14)6-7-20-13)8-9-2-4-10(5-3-9)12(16)17/h2-7H,8H2,1H3,(H,16,17)
InChIKeyRNJATKUVBWRMQQ-UHFFFAOYSA-N
MW390.28 g/mol
LogP3.03
Rot. Bonds5

About 4-[[(3-bromothiophen-2-yl)sulfonyl-methylamino]methyl]benzoic acid

4-[[(3-bromothiophen-2-yl)sulfonyl-methylamino]methyl]benzoic acid (PubChem CID 61072549) has the molecular formula C13H12BrNO4S2 and a molecular weight of 390.28 g/mol. Its IUPAC name is 4-[[(3-bromothiophen-2-yl)sulfonyl-methylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(3-bromothiophen-2-yl)sulfonyl-methylamino]methyl]benzoic acid
PubChem CID61072549
Molecular FormulaC13H12BrNO4S2
Molecular Weight390.28 g/mol
Exact Mass388.94
IUPAC Name4-[[(3-bromothiophen-2-yl)sulfonyl-methylamino]methyl]benzoic acid
SMILESCN(Cc1ccc(C(=O)O)cc1)S(=O)(=O)c1sccc1Br
InChIInChI=1S/C13H12BrNO4S2/c1-15(21(18,19)13-11(14)6-7-20-13)8-9-2-4-10(5-3-9)12(16)17/h2-7H,8H2,1H3,(H,16,17)
InChIKeyRNJATKUVBWRMQQ-UHFFFAOYSA-N
XLogP3.03
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.28
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromo-N-[(4-methoxyphenyl)methyl]-N-methylthiophene-2-sulfonamide
CID 61072196
3-bromo-N-[(3-hydroxyphenyl)methyl]-N-methylthiophene-2-sulfonamide
CID 61456216
4-[[methyl(thiophen-2-ylsulfonyl)amino]methyl]benzoic acid
CID 60750528
3-bromo-N-(2-chloroethyl)-N-methylthiophene-2-sulfonamide
CID 63396569
4-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]benzoic acid
CID 100553172
3-bromo-N-(cyclopropylmethyl)-N-methylthiophene-2-sulfonamide
CID 61067426
3-bromo-4-[methyl(thiophen-3-ylmethyl)sulfamoyl]benzoic acid
CID 43528174
2-[(3-bromothiophen-2-yl)sulfonyl-methylamino]-N-propylacetamide
CID 61073569
3-[(4-fluorophenyl)methyl-methylsulfamoyl]thiophene-2-carboxylic acid
CID 43402885
2-[(3-bromothiophen-2-yl)sulfonyl-methylamino]-N-cyclopropylacetamide
CID 61074023
3-bromo-N-(1-hydroxy-3,3-dimethylbutan-2-yl)-N-methylthiophene-2-sulfonamide
CID 136517186
3-bromo-N-methyl-N-(oxolan-2-ylmethyl)thiophene-2-sulfonamide
CID 54952444

Frequently Asked Questions

What is the IUPAC name of 4-[[(3-bromothiophen-2-yl)sulfonyl-methylamino]methyl]benzoic acid?
The IUPAC name of 4-[[(3-bromothiophen-2-yl)sulfonyl-methylamino]methyl]benzoic acid (CID 61072549) is 4-[[(3-bromothiophen-2-yl)sulfonyl-methylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[(3-bromothiophen-2-yl)sulfonyl-methylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[(3-bromothiophen-2-yl)sulfonyl-methylamino]methyl]benzoic acid is CN(Cc1ccc(C(=O)O)cc1)S(=O)(=O)c1sccc1Br.
What is the InChIKey of 4-[[(3-bromothiophen-2-yl)sulfonyl-methylamino]methyl]benzoic acid?
The InChIKey is RNJATKUVBWRMQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNO4S2/c1-15(21(18,19)13-11(14)6-7-20-13)8-9-2-4-10(5-3-9)12(16)17/h2-7H,8H2,1H3,(H,16,17).
What are the key properties of 4-[[(3-bromothiophen-2-yl)sulfonyl-methylamino]methyl]benzoic acid?
4-[[(3-bromothiophen-2-yl)sulfonyl-methylamino]methyl]benzoic acid has a molecular weight of 390.28 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3-bromothiophen-2-yl)sulfonyl-methylamino]methyl]benzoic acid is sourced from PubChem (CID 61072549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).