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

C12H18N2O4S2 — CID 103414164

IUPAC3-methyl-1-[(2-methyl-1,3-thiazol-5-yl)sulfonylamino]cyclohexane-1-carboxylic acid
SMILESCc1ncc(S(=O)(=O)NC2(C(=O)O)CCCC(C)C2)s1
InChIInChI=1S/C12H18N2O4S2/c1-8-4-3-5-12(6-8,11(15)16)14-20(17,18)10-7-13-9(2)19-10/h7-8,14H,3-6H2,1-2H3,(H,15,16)
InChIKeyAXMVMDVSNCXKMD-UHFFFAOYSA-N
MW318.42 g/mol
LogP1.76
Rot. Bonds4

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

3-methyl-1-[(2-methyl-1,3-thiazol-5-yl)sulfonylamino]cyclohexane-1-carboxylic acid (PubChem CID 103414164) has the molecular formula C12H18N2O4S2 and a molecular weight of 318.42 g/mol. Its IUPAC name is 3-methyl-1-[(2-methyl-1,3-thiazol-5-yl)sulfonylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-[(2-methyl-1,3-thiazol-5-yl)sulfonylamino]cyclohexane-1-carboxylic acid
PubChem CID103414164
Molecular FormulaC12H18N2O4S2
Molecular Weight318.42 g/mol
Exact Mass318.07
IUPAC Name3-methyl-1-[(2-methyl-1,3-thiazol-5-yl)sulfonylamino]cyclohexane-1-carboxylic acid
SMILESCc1ncc(S(=O)(=O)NC2(C(=O)O)CCCC(C)C2)s1
InChIInChI=1S/C12H18N2O4S2/c1-8-4-3-5-12(6-8,11(15)16)14-20(17,18)10-7-13-9(2)19-10/h7-8,14H,3-6H2,1-2H3,(H,15,16)
InChIKeyAXMVMDVSNCXKMD-UHFFFAOYSA-N
XLogP1.76
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[(2-methyl-1,3-thiazol-5-yl)sulfonylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 3-methyl-1-[(2-methyl-1,3-thiazol-5-yl)sulfonylamino]cyclohexane-1-carboxylic acid (CID 103414164) is 3-methyl-1-[(2-methyl-1,3-thiazol-5-yl)sulfonylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-methyl-1-[(2-methyl-1,3-thiazol-5-yl)sulfonylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-methyl-1-[(2-methyl-1,3-thiazol-5-yl)sulfonylamino]cyclohexane-1-carboxylic acid is Cc1ncc(S(=O)(=O)NC2(C(=O)O)CCCC(C)C2)s1.
What is the InChIKey of 3-methyl-1-[(2-methyl-1,3-thiazol-5-yl)sulfonylamino]cyclohexane-1-carboxylic acid?
The InChIKey is AXMVMDVSNCXKMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4S2/c1-8-4-3-5-12(6-8,11(15)16)14-20(17,18)10-7-13-9(2)19-10/h7-8,14H,3-6H2,1-2H3,(H,15,16).
What are the key properties of 3-methyl-1-[(2-methyl-1,3-thiazol-5-yl)sulfonylamino]cyclohexane-1-carboxylic acid?
3-methyl-1-[(2-methyl-1,3-thiazol-5-yl)sulfonylamino]cyclohexane-1-carboxylic acid has a molecular weight of 318.42 g/mol, XLogP of 1.76, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[(2-methyl-1,3-thiazol-5-yl)sulfonylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 103414164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).