4-(cyclohex-3-en-1-ylmethylsulfamoyl)-5-methylthiophene-2-carboxylic acid

C13H17NO4S2 — CID 63328574

IUPAC4-(cyclohex-3-en-1-ylmethylsulfamoyl)-5-methylthiophene-2-carboxylic acid
SMILESCc1sc(C(=O)O)cc1S(=O)(=O)NCC1CC=CCC1
InChIInChI=1S/C13H17NO4S2/c1-9-12(7-11(19-9)13(15)16)20(17,18)14-8-10-5-3-2-4-6-10/h2-3,7,10,14H,4-6,8H2,1H3,(H,15,16)
InChIKeyKZFIHDFMIJQUNK-UHFFFAOYSA-N
MW315.42 g/mol
LogP2.39
Rot. Bonds5

About 4-(cyclohex-3-en-1-ylmethylsulfamoyl)-5-methylthiophene-2-carboxylic acid

4-(cyclohex-3-en-1-ylmethylsulfamoyl)-5-methylthiophene-2-carboxylic acid (PubChem CID 63328574) has the molecular formula C13H17NO4S2 and a molecular weight of 315.42 g/mol. Its IUPAC name is 4-(cyclohex-3-en-1-ylmethylsulfamoyl)-5-methylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-(cyclohex-3-en-1-ylmethylsulfamoyl)-5-methylthiophene-2-carboxylic acid
PubChem CID63328574
Molecular FormulaC13H17NO4S2
Molecular Weight315.42 g/mol
Exact Mass315.06
IUPAC Name4-(cyclohex-3-en-1-ylmethylsulfamoyl)-5-methylthiophene-2-carboxylic acid
SMILESCc1sc(C(=O)O)cc1S(=O)(=O)NCC1CC=CCC1
InChIInChI=1S/C13H17NO4S2/c1-9-12(7-11(19-9)13(15)16)20(17,18)14-8-10-5-3-2-4-6-10/h2-3,7,10,14H,4-6,8H2,1H3,(H,15,16)
InChIKeyKZFIHDFMIJQUNK-UHFFFAOYSA-N
XLogP2.39
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-(cyclohexylmethylsulfamoyl)-5-methylthiophene-2-carboxylic acid
CID 63328331
4-[(4-hydroxycyclohexyl)methylsulfamoyl]-5-methylthiophene-2-carboxylic acid
CID 106120685
5-methyl-4-[(2-methylcyclopentyl)methylsulfamoyl]thiophene-2-carboxylic acid
CID 107416766
4-amino-2-(cyclohex-3-en-1-ylmethylsulfamoyl)benzoic acid
CID 102931174
4-(1-cyclopropylethylsulfamoyl)-5-methylthiophene-2-carboxylic acid
CID 55203054
4-[2-(methanesulfonamido)ethylsulfamoyl]-5-methylthiophene-2-carboxylic acid
CID 63328601
4-(1-cyclopropylbutan-2-ylsulfamoyl)-5-methylthiophene-2-carboxylic acid
CID 63994247
5-methyl-4-[(4-methylphenyl)methylsulfamoyl]thiophene-2-carboxylic acid
CID 63328239
4-[(4-ethylcyclohexyl)sulfamoyl]-5-methylthiophene-2-carboxylic acid
CID 63329133
4-(cyclobutylsulfamoyl)-5-methylthiophene-2-carboxylic acid
CID 63329014
5-methyl-4-(2,2,2-trifluoroethylsulfamoyl)thiophene-2-carboxylic acid
CID 63328152
5-(cyclopropylmethylsulfamoyl)-4-methylthiophene-2-carboxylic acid
CID 71196416

Frequently Asked Questions

What is the IUPAC name of 4-(cyclohex-3-en-1-ylmethylsulfamoyl)-5-methylthiophene-2-carboxylic acid?
The IUPAC name of 4-(cyclohex-3-en-1-ylmethylsulfamoyl)-5-methylthiophene-2-carboxylic acid (CID 63328574) is 4-(cyclohex-3-en-1-ylmethylsulfamoyl)-5-methylthiophene-2-carboxylic acid.
What is the SMILES notation for 4-(cyclohex-3-en-1-ylmethylsulfamoyl)-5-methylthiophene-2-carboxylic acid?
The canonical SMILES for 4-(cyclohex-3-en-1-ylmethylsulfamoyl)-5-methylthiophene-2-carboxylic acid is Cc1sc(C(=O)O)cc1S(=O)(=O)NCC1CC=CCC1.
What is the InChIKey of 4-(cyclohex-3-en-1-ylmethylsulfamoyl)-5-methylthiophene-2-carboxylic acid?
The InChIKey is KZFIHDFMIJQUNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4S2/c1-9-12(7-11(19-9)13(15)16)20(17,18)14-8-10-5-3-2-4-6-10/h2-3,7,10,14H,4-6,8H2,1H3,(H,15,16).
What are the key properties of 4-(cyclohex-3-en-1-ylmethylsulfamoyl)-5-methylthiophene-2-carboxylic acid?
4-(cyclohex-3-en-1-ylmethylsulfamoyl)-5-methylthiophene-2-carboxylic acid has a molecular weight of 315.42 g/mol, XLogP of 2.39, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclohex-3-en-1-ylmethylsulfamoyl)-5-methylthiophene-2-carboxylic acid is sourced from PubChem (CID 63328574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).