3-[(3,5-dimethylthiophen-2-yl)sulfonylamino]cyclohexane-1-carboxylic acid

C13H19NO4S2 — CID 132971098

IUPAC3-[(3,5-dimethylthiophen-2-yl)sulfonylamino]cyclohexane-1-carboxylic acid
SMILESCc1cc(C)c(S(=O)(=O)NC2CCCC(C(=O)O)C2)s1
InChIInChI=1S/C13H19NO4S2/c1-8-6-9(2)19-13(8)20(17,18)14-11-5-3-4-10(7-11)12(15)16/h6,10-11,14H,3-5,7H2,1-2H3,(H,15,16)
InChIKeyTYYUVGWTSYUSGK-UHFFFAOYSA-N
MW317.43 g/mol
LogP2.29
Rot. Bonds4

About 3-[(3,5-dimethylthiophen-2-yl)sulfonylamino]cyclohexane-1-carboxylic acid

3-[(3,5-dimethylthiophen-2-yl)sulfonylamino]cyclohexane-1-carboxylic acid (PubChem CID 132971098) has the molecular formula C13H19NO4S2 and a molecular weight of 317.43 g/mol. Its IUPAC name is 3-[(3,5-dimethylthiophen-2-yl)sulfonylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-[(3,5-dimethylthiophen-2-yl)sulfonylamino]cyclohexane-1-carboxylic acid
PubChem CID132971098
Molecular FormulaC13H19NO4S2
Molecular Weight317.43 g/mol
Exact Mass317.08
IUPAC Name3-[(3,5-dimethylthiophen-2-yl)sulfonylamino]cyclohexane-1-carboxylic acid
SMILESCc1cc(C)c(S(=O)(=O)NC2CCCC(C(=O)O)C2)s1
InChIInChI=1S/C13H19NO4S2/c1-8-6-9(2)19-13(8)20(17,18)14-11-5-3-4-10(7-11)12(15)16/h6,10-11,14H,3-5,7H2,1-2H3,(H,15,16)
InChIKeyTYYUVGWTSYUSGK-UHFFFAOYSA-N
XLogP2.29
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-dimethylthiophen-2-yl)sulfonylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 3-[(3,5-dimethylthiophen-2-yl)sulfonylamino]cyclohexane-1-carboxylic acid (CID 132971098) is 3-[(3,5-dimethylthiophen-2-yl)sulfonylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-[(3,5-dimethylthiophen-2-yl)sulfonylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-[(3,5-dimethylthiophen-2-yl)sulfonylamino]cyclohexane-1-carboxylic acid is Cc1cc(C)c(S(=O)(=O)NC2CCCC(C(=O)O)C2)s1.
What is the InChIKey of 3-[(3,5-dimethylthiophen-2-yl)sulfonylamino]cyclohexane-1-carboxylic acid?
The InChIKey is TYYUVGWTSYUSGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4S2/c1-8-6-9(2)19-13(8)20(17,18)14-11-5-3-4-10(7-11)12(15)16/h6,10-11,14H,3-5,7H2,1-2H3,(H,15,16).
What are the key properties of 3-[(3,5-dimethylthiophen-2-yl)sulfonylamino]cyclohexane-1-carboxylic acid?
3-[(3,5-dimethylthiophen-2-yl)sulfonylamino]cyclohexane-1-carboxylic acid has a molecular weight of 317.43 g/mol, XLogP of 2.29, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-dimethylthiophen-2-yl)sulfonylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 132971098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).