3-(cyclohexylmethylsulfonylamino)-4-methylthiophene-2-carboxylic acid

C13H19NO4S2 — CID 114915193

IUPAC3-(cyclohexylmethylsulfonylamino)-4-methylthiophene-2-carboxylic acid
SMILESCc1csc(C(=O)O)c1NS(=O)(=O)CC1CCCCC1
InChIInChI=1S/C13H19NO4S2/c1-9-7-19-12(13(15)16)11(9)14-20(17,18)8-10-5-3-2-4-6-10/h7,10,14H,2-6,8H2,1H3,(H,15,16)
InChIKeyQJXFMOHBNLZENU-UHFFFAOYSA-N
MW317.43 g/mol
LogP3.08
Rot. Bonds5

About 3-(cyclohexylmethylsulfonylamino)-4-methylthiophene-2-carboxylic acid

3-(cyclohexylmethylsulfonylamino)-4-methylthiophene-2-carboxylic acid (PubChem CID 114915193) has the molecular formula C13H19NO4S2 and a molecular weight of 317.43 g/mol. Its IUPAC name is 3-(cyclohexylmethylsulfonylamino)-4-methylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-(cyclohexylmethylsulfonylamino)-4-methylthiophene-2-carboxylic acid
PubChem CID114915193
Molecular FormulaC13H19NO4S2
Molecular Weight317.43 g/mol
Exact Mass317.08
IUPAC Name3-(cyclohexylmethylsulfonylamino)-4-methylthiophene-2-carboxylic acid
SMILESCc1csc(C(=O)O)c1NS(=O)(=O)CC1CCCCC1
InChIInChI=1S/C13H19NO4S2/c1-9-7-19-12(13(15)16)11(9)14-20(17,18)8-10-5-3-2-4-6-10/h7,10,14H,2-6,8H2,1H3,(H,15,16)
InChIKeyQJXFMOHBNLZENU-UHFFFAOYSA-N
XLogP3.08
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(cyclohexylmethylsulfonylamino)-4-methylthiophene-2-carboxylic acid?
The IUPAC name of 3-(cyclohexylmethylsulfonylamino)-4-methylthiophene-2-carboxylic acid (CID 114915193) is 3-(cyclohexylmethylsulfonylamino)-4-methylthiophene-2-carboxylic acid.
What is the SMILES notation for 3-(cyclohexylmethylsulfonylamino)-4-methylthiophene-2-carboxylic acid?
The canonical SMILES for 3-(cyclohexylmethylsulfonylamino)-4-methylthiophene-2-carboxylic acid is Cc1csc(C(=O)O)c1NS(=O)(=O)CC1CCCCC1.
What is the InChIKey of 3-(cyclohexylmethylsulfonylamino)-4-methylthiophene-2-carboxylic acid?
The InChIKey is QJXFMOHBNLZENU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4S2/c1-9-7-19-12(13(15)16)11(9)14-20(17,18)8-10-5-3-2-4-6-10/h7,10,14H,2-6,8H2,1H3,(H,15,16).
What are the key properties of 3-(cyclohexylmethylsulfonylamino)-4-methylthiophene-2-carboxylic acid?
3-(cyclohexylmethylsulfonylamino)-4-methylthiophene-2-carboxylic acid has a molecular weight of 317.43 g/mol, XLogP of 3.08, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclohexylmethylsulfonylamino)-4-methylthiophene-2-carboxylic acid is sourced from PubChem (CID 114915193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).