5-[1,3-benzodioxol-5-ylmethyl(methyl)sulfamoyl]thiophene-3-carboxylic acid

C14H13NO6S2 — CID 45299087

IUPAC5-[1,3-benzodioxol-5-ylmethyl(methyl)sulfamoyl]thiophene-3-carboxylic acid
SMILESCN(Cc1ccc2c(c1)OCO2)S(=O)(=O)c1cc(C(=O)O)cs1
InChIInChI=1S/C14H13NO6S2/c1-15(6-9-2-3-11-12(4-9)21-8-20-11)23(18,19)13-5-10(7-22-13)14(16)17/h2-5,7H,6,8H2,1H3,(H,16,17)
InChIKeyWYZWSFKXYCMEGY-UHFFFAOYSA-N
MW355.39 g/mol
LogP2.00
Rot. Bonds5

About 5-[1,3-benzodioxol-5-ylmethyl(methyl)sulfamoyl]thiophene-3-carboxylic acid

5-[1,3-benzodioxol-5-ylmethyl(methyl)sulfamoyl]thiophene-3-carboxylic acid (PubChem CID 45299087) has the molecular formula C14H13NO6S2 and a molecular weight of 355.39 g/mol. Its IUPAC name is 5-[1,3-benzodioxol-5-ylmethyl(methyl)sulfamoyl]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name5-[1,3-benzodioxol-5-ylmethyl(methyl)sulfamoyl]thiophene-3-carboxylic acid
PubChem CID45299087
Molecular FormulaC14H13NO6S2
Molecular Weight355.39 g/mol
Exact Mass355.02
IUPAC Name5-[1,3-benzodioxol-5-ylmethyl(methyl)sulfamoyl]thiophene-3-carboxylic acid
SMILESCN(Cc1ccc2c(c1)OCO2)S(=O)(=O)c1cc(C(=O)O)cs1
InChIInChI=1S/C14H13NO6S2/c1-15(6-9-2-3-11-12(4-9)21-8-20-11)23(18,19)13-5-10(7-22-13)14(16)17/h2-5,7H,6,8H2,1H3,(H,16,17)
InChIKeyWYZWSFKXYCMEGY-UHFFFAOYSA-N
XLogP2.00
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-(azepane-1-carbonyl)-N-benzyl-N-methylthiophene-2-sulfonamide
CID 50777606
1-(1,3-benzodioxol-5-yl)-N-(dimethylsulfamoyl)-N-methylmethanamine
CID 35312180
5-[methyl(2-methylsulfanylethyl)sulfamoyl]thiophene-3-carboxylic acid
CID 112657971
N-(1,3-benzodioxol-5-ylmethyl)-2,5-dibromo-N-methylbenzenesulfonamide
CID 30173853
N-(1,3-benzodioxol-5-ylmethyl)-2,2,2-trifluoro-N-methylacetamide
CID 62492139
4-[[methyl(thiophen-2-ylsulfonyl)amino]methyl]benzoic acid
CID 60750528
N-(1,3-benzodioxol-5-ylmethyl)-2-chloro-N-methylbenzenesulfonamide
CID 30173939
N-(1,3-benzodioxol-5-ylmethyl)-2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]-N-methylacetamide
CID 31339501
N-(1,3-benzodioxol-5-ylmethyl)-N,3,5-trimethyl-1,2-oxazole-4-sulfonamide
CID 43029551
5-[cyclobutyl(methyl)sulfamoyl]thiophene-3-carboxylic acid
CID 104656510
N-(1,3-benzodioxol-5-ylmethyl)-2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]-N-ethylacetamide
CID 55372067
N-(1,3-benzodioxol-5-ylmethyl)-4-methoxy-N,2-dimethylbenzenesulfonamide
CID 110753670

Frequently Asked Questions

What is the IUPAC name of 5-[1,3-benzodioxol-5-ylmethyl(methyl)sulfamoyl]thiophene-3-carboxylic acid?
The IUPAC name of 5-[1,3-benzodioxol-5-ylmethyl(methyl)sulfamoyl]thiophene-3-carboxylic acid (CID 45299087) is 5-[1,3-benzodioxol-5-ylmethyl(methyl)sulfamoyl]thiophene-3-carboxylic acid.
What is the SMILES notation for 5-[1,3-benzodioxol-5-ylmethyl(methyl)sulfamoyl]thiophene-3-carboxylic acid?
The canonical SMILES for 5-[1,3-benzodioxol-5-ylmethyl(methyl)sulfamoyl]thiophene-3-carboxylic acid is CN(Cc1ccc2c(c1)OCO2)S(=O)(=O)c1cc(C(=O)O)cs1.
What is the InChIKey of 5-[1,3-benzodioxol-5-ylmethyl(methyl)sulfamoyl]thiophene-3-carboxylic acid?
The InChIKey is WYZWSFKXYCMEGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO6S2/c1-15(6-9-2-3-11-12(4-9)21-8-20-11)23(18,19)13-5-10(7-22-13)14(16)17/h2-5,7H,6,8H2,1H3,(H,16,17).
What are the key properties of 5-[1,3-benzodioxol-5-ylmethyl(methyl)sulfamoyl]thiophene-3-carboxylic acid?
5-[1,3-benzodioxol-5-ylmethyl(methyl)sulfamoyl]thiophene-3-carboxylic acid has a molecular weight of 355.39 g/mol, XLogP of 2.00, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1,3-benzodioxol-5-ylmethyl(methyl)sulfamoyl]thiophene-3-carboxylic acid is sourced from PubChem (CID 45299087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).