5-[(2,3-dimethylphenyl)-methylsulfamoyl]thiophene-3-carboxylic acid

C14H15NO4S2 — CID 56797679

IUPAC5-[(2,3-dimethylphenyl)-methylsulfamoyl]thiophene-3-carboxylic acid
SMILESCc1cccc(N(C)S(=O)(=O)c2cc(C(=O)O)cs2)c1C
InChIInChI=1S/C14H15NO4S2/c1-9-5-4-6-12(10(9)2)15(3)21(18,19)13-7-11(8-20-13)14(16)17/h4-8H,1-3H3,(H,16,17)
InChIKeyNXFKSFMNRDEGRB-UHFFFAOYSA-N
MW325.41 g/mol
LogP2.89
Rot. Bonds4

About 5-[(2,3-dimethylphenyl)-methylsulfamoyl]thiophene-3-carboxylic acid

5-[(2,3-dimethylphenyl)-methylsulfamoyl]thiophene-3-carboxylic acid (PubChem CID 56797679) has the molecular formula C14H15NO4S2 and a molecular weight of 325.41 g/mol. Its IUPAC name is 5-[(2,3-dimethylphenyl)-methylsulfamoyl]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name5-[(2,3-dimethylphenyl)-methylsulfamoyl]thiophene-3-carboxylic acid
PubChem CID56797679
Molecular FormulaC14H15NO4S2
Molecular Weight325.41 g/mol
Exact Mass325.04
IUPAC Name5-[(2,3-dimethylphenyl)-methylsulfamoyl]thiophene-3-carboxylic acid
SMILESCc1cccc(N(C)S(=O)(=O)c2cc(C(=O)O)cs2)c1C
InChIInChI=1S/C14H15NO4S2/c1-9-5-4-6-12(10(9)2)15(3)21(18,19)13-7-11(8-20-13)14(16)17/h4-8H,1-3H3,(H,16,17)
InChIKeyNXFKSFMNRDEGRB-UHFFFAOYSA-N
XLogP2.89
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(2,3-dimethylphenyl)-methylsulfamoyl]thiophene-3-carboxylic acid?
The IUPAC name of 5-[(2,3-dimethylphenyl)-methylsulfamoyl]thiophene-3-carboxylic acid (CID 56797679) is 5-[(2,3-dimethylphenyl)-methylsulfamoyl]thiophene-3-carboxylic acid.
What is the SMILES notation for 5-[(2,3-dimethylphenyl)-methylsulfamoyl]thiophene-3-carboxylic acid?
The canonical SMILES for 5-[(2,3-dimethylphenyl)-methylsulfamoyl]thiophene-3-carboxylic acid is Cc1cccc(N(C)S(=O)(=O)c2cc(C(=O)O)cs2)c1C.
What is the InChIKey of 5-[(2,3-dimethylphenyl)-methylsulfamoyl]thiophene-3-carboxylic acid?
The InChIKey is NXFKSFMNRDEGRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO4S2/c1-9-5-4-6-12(10(9)2)15(3)21(18,19)13-7-11(8-20-13)14(16)17/h4-8H,1-3H3,(H,16,17).
What are the key properties of 5-[(2,3-dimethylphenyl)-methylsulfamoyl]thiophene-3-carboxylic acid?
5-[(2,3-dimethylphenyl)-methylsulfamoyl]thiophene-3-carboxylic acid has a molecular weight of 325.41 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,3-dimethylphenyl)-methylsulfamoyl]thiophene-3-carboxylic acid is sourced from PubChem (CID 56797679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).