3-[[4-(cyanomethyl)phenyl]sulfamoyl]thiophene-2-carboxylic acid

C13H10N2O4S2 — CID 43426242

IUPAC3-[[4-(cyanomethyl)phenyl]sulfamoyl]thiophene-2-carboxylic acid
SMILESN#CCc1ccc(NS(=O)(=O)c2ccsc2C(=O)O)cc1
InChIInChI=1S/C13H10N2O4S2/c14-7-5-9-1-3-10(4-2-9)15-21(18,19)11-6-8-20-12(11)13(16)17/h1-4,6,8,15H,5H2,(H,16,17)
InChIKeyUQRLHHFBNWFWBR-UHFFFAOYSA-N
MW322.37 g/mol
LogP2.31
Rot. Bonds5

About 3-[[4-(cyanomethyl)phenyl]sulfamoyl]thiophene-2-carboxylic acid

3-[[4-(cyanomethyl)phenyl]sulfamoyl]thiophene-2-carboxylic acid (PubChem CID 43426242) has the molecular formula C13H10N2O4S2 and a molecular weight of 322.37 g/mol. Its IUPAC name is 3-[[4-(cyanomethyl)phenyl]sulfamoyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[[4-(cyanomethyl)phenyl]sulfamoyl]thiophene-2-carboxylic acid
PubChem CID43426242
Molecular FormulaC13H10N2O4S2
Molecular Weight322.37 g/mol
Exact Mass322.01
IUPAC Name3-[[4-(cyanomethyl)phenyl]sulfamoyl]thiophene-2-carboxylic acid
SMILESN#CCc1ccc(NS(=O)(=O)c2ccsc2C(=O)O)cc1
InChIInChI=1S/C13H10N2O4S2/c14-7-5-9-1-3-10(4-2-9)15-21(18,19)11-6-8-20-12(11)13(16)17/h1-4,6,8,15H,5H2,(H,16,17)
InChIKeyUQRLHHFBNWFWBR-UHFFFAOYSA-N
XLogP2.31
TPSA107.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[4-(cyanomethyl)phenyl]sulfamoyl]-4-methylbenzoic acid
CID 37263775
3-[(3-ethylphenyl)sulfamoyl]thiophene-2-carboxylic acid
CID 43090751
3-[(4-fluoro-3-methylphenyl)sulfamoyl]thiophene-2-carboxylic acid
CID 62811245
3-(hydroxysulfamoyl)thiophene-2-carboxylic acid
CID 115279685
5-amino-N-[4-(cyanomethyl)phenyl]-1H-pyrazole-4-sulfonamide
CID 55056893
3-[(6-methoxy-3-pyridinyl)sulfamoyl]thiophene-2-carboxylic acid
CID 43235742
2,5-dichloro-N-[4-(cyanomethyl)phenyl]benzenesulfonamide
CID 3841445
3-[(3-chloro-4-methoxyphenyl)sulfamoyl]thiophene-2-carboxylic acid
CID 43235749
4-tert-butyl-N-[4-(cyanomethyl)phenyl]benzenesulfonamide
CID 25036783
3-[(2,4,6-trimethylphenyl)sulfamoyl]thiophene-2-carboxylic acid
CID 43235697
3-(dimethylaminosulfamoyl)thiophene-2-carboxylic acid
CID 83004979
3-(2,2-dimethylpropylsulfamoyl)thiophene-2-carboxylic acid
CID 61167041

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(cyanomethyl)phenyl]sulfamoyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-[[4-(cyanomethyl)phenyl]sulfamoyl]thiophene-2-carboxylic acid (CID 43426242) is 3-[[4-(cyanomethyl)phenyl]sulfamoyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[[4-(cyanomethyl)phenyl]sulfamoyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[[4-(cyanomethyl)phenyl]sulfamoyl]thiophene-2-carboxylic acid is N#CCc1ccc(NS(=O)(=O)c2ccsc2C(=O)O)cc1.
What is the InChIKey of 3-[[4-(cyanomethyl)phenyl]sulfamoyl]thiophene-2-carboxylic acid?
The InChIKey is UQRLHHFBNWFWBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O4S2/c14-7-5-9-1-3-10(4-2-9)15-21(18,19)11-6-8-20-12(11)13(16)17/h1-4,6,8,15H,5H2,(H,16,17).
What are the key properties of 3-[[4-(cyanomethyl)phenyl]sulfamoyl]thiophene-2-carboxylic acid?
3-[[4-(cyanomethyl)phenyl]sulfamoyl]thiophene-2-carboxylic acid has a molecular weight of 322.37 g/mol, XLogP of 2.31, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(cyanomethyl)phenyl]sulfamoyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 43426242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).