1-methyl-2-[(1-methylpyrazol-4-yl)sulfonylamino]cyclohexane-1-carboxylic acid

C12H19N3O4S — CID 83214064

IUPAC1-methyl-2-[(1-methylpyrazol-4-yl)sulfonylamino]cyclohexane-1-carboxylic acid
SMILESCn1cc(S(=O)(=O)NC2CCCCC2(C)C(=O)O)cn1
InChIInChI=1S/C12H19N3O4S/c1-12(11(16)17)6-4-3-5-10(12)14-20(18,19)9-7-13-15(2)8-9/h7-8,10,14H,3-6H2,1-2H3,(H,16,17)
InChIKeyXXHSISOUGASJDN-UHFFFAOYSA-N
MW301.37 g/mol
LogP0.73
Rot. Bonds4

About 1-methyl-2-[(1-methylpyrazol-4-yl)sulfonylamino]cyclohexane-1-carboxylic acid

1-methyl-2-[(1-methylpyrazol-4-yl)sulfonylamino]cyclohexane-1-carboxylic acid (PubChem CID 83214064) has the molecular formula C12H19N3O4S and a molecular weight of 301.37 g/mol. Its IUPAC name is 1-methyl-2-[(1-methylpyrazol-4-yl)sulfonylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-methyl-2-[(1-methylpyrazol-4-yl)sulfonylamino]cyclohexane-1-carboxylic acid
PubChem CID83214064
Molecular FormulaC12H19N3O4S
Molecular Weight301.37 g/mol
Exact Mass301.11
IUPAC Name1-methyl-2-[(1-methylpyrazol-4-yl)sulfonylamino]cyclohexane-1-carboxylic acid
SMILESCn1cc(S(=O)(=O)NC2CCCCC2(C)C(=O)O)cn1
InChIInChI=1S/C12H19N3O4S/c1-12(11(16)17)6-4-3-5-10(12)14-20(18,19)9-7-13-15(2)8-9/h7-8,10,14H,3-6H2,1-2H3,(H,16,17)
InChIKeyXXHSISOUGASJDN-UHFFFAOYSA-N
XLogP0.73
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-[(1-methylpyrazol-4-yl)sulfonylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-methyl-2-[(1-methylpyrazol-4-yl)sulfonylamino]cyclohexane-1-carboxylic acid (CID 83214064) is 1-methyl-2-[(1-methylpyrazol-4-yl)sulfonylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-methyl-2-[(1-methylpyrazol-4-yl)sulfonylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-methyl-2-[(1-methylpyrazol-4-yl)sulfonylamino]cyclohexane-1-carboxylic acid is Cn1cc(S(=O)(=O)NC2CCCCC2(C)C(=O)O)cn1.
What is the InChIKey of 1-methyl-2-[(1-methylpyrazol-4-yl)sulfonylamino]cyclohexane-1-carboxylic acid?
The InChIKey is XXHSISOUGASJDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O4S/c1-12(11(16)17)6-4-3-5-10(12)14-20(18,19)9-7-13-15(2)8-9/h7-8,10,14H,3-6H2,1-2H3,(H,16,17).
What are the key properties of 1-methyl-2-[(1-methylpyrazol-4-yl)sulfonylamino]cyclohexane-1-carboxylic acid?
1-methyl-2-[(1-methylpyrazol-4-yl)sulfonylamino]cyclohexane-1-carboxylic acid has a molecular weight of 301.37 g/mol, XLogP of 0.73, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-[(1-methylpyrazol-4-yl)sulfonylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 83214064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).