4-methyl-1-[[(2-methylpyrazol-3-yl)sulfonylamino]methyl]cyclohexane-1-carboxylic acid

C13H21N3O4S — CID 104709737

IUPAC4-methyl-1-[[(2-methylpyrazol-3-yl)sulfonylamino]methyl]cyclohexane-1-carboxylic acid
SMILESCC1CCC(CNS(=O)(=O)c2ccnn2C)(C(=O)O)CC1
InChIInChI=1S/C13H21N3O4S/c1-10-3-6-13(7-4-10,12(17)18)9-15-21(19,20)11-5-8-14-16(11)2/h5,8,10,15H,3-4,6-7,9H2,1-2H3,(H,17,18)
InChIKeyXDHQEIVNCFXWDW-UHFFFAOYSA-N
MW315.39 g/mol
LogP0.98
Rot. Bonds5

About 4-methyl-1-[[(2-methylpyrazol-3-yl)sulfonylamino]methyl]cyclohexane-1-carboxylic acid

4-methyl-1-[[(2-methylpyrazol-3-yl)sulfonylamino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 104709737) has the molecular formula C13H21N3O4S and a molecular weight of 315.39 g/mol. Its IUPAC name is 4-methyl-1-[[(2-methylpyrazol-3-yl)sulfonylamino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-methyl-1-[[(2-methylpyrazol-3-yl)sulfonylamino]methyl]cyclohexane-1-carboxylic acid
PubChem CID104709737
Molecular FormulaC13H21N3O4S
Molecular Weight315.39 g/mol
Exact Mass315.13
IUPAC Name4-methyl-1-[[(2-methylpyrazol-3-yl)sulfonylamino]methyl]cyclohexane-1-carboxylic acid
SMILESCC1CCC(CNS(=O)(=O)c2ccnn2C)(C(=O)O)CC1
InChIInChI=1S/C13H21N3O4S/c1-10-3-6-13(7-4-10,12(17)18)9-15-21(19,20)11-5-8-14-16(11)2/h5,8,10,15H,3-4,6-7,9H2,1-2H3,(H,17,18)
InChIKeyXDHQEIVNCFXWDW-UHFFFAOYSA-N
XLogP0.98
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-methylpyrazole-3-sulfonamide
CID 104710131
4-methyl-1-[[(1-methylpyrrol-3-yl)sulfonylamino]methyl]cyclohexane-1-carboxylic acid
CID 115441078
N-[(4-ethyl-1-hydroxycyclohexyl)methyl]-2-methylpyrazole-3-sulfonamide
CID 104710096
4-methyl-1-[(thiophen-2-ylsulfonylamino)methyl]cyclohexane-1-carboxylic acid
CID 115441094
1-[(cyclopropylsulfonylamino)methyl]-4-methylcyclohexane-1-carboxylic acid
CID 115441060
N-[[1-(chloromethyl)cyclohexyl]methyl]-2-methylpyrazole-3-sulfonamide
CID 113444051
2-methyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)pyrazole-3-sulfonamide
CID 136531661
2-[(2-methylpyrazol-3-yl)sulfonylamino]acetamide
CID 104709783
2-[(2-methylpyrazol-3-yl)sulfonylamino]cyclopentane-1-carboxylic acid
CID 104709662
5-[[(2-methylpyrazol-3-yl)sulfonylamino]methyl]furan-2-carboxylic acid
CID 104709706
2-methyl-N-(2-oxo-2-piperazin-1-ylethyl)pyrazole-3-sulfonamide
CID 104710214
4-methyl-1-[(2-methylpyrazol-3-yl)methylcarbamoylamino]cyclohexane-1-carboxylic acid
CID 63303718

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[[(2-methylpyrazol-3-yl)sulfonylamino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-methyl-1-[[(2-methylpyrazol-3-yl)sulfonylamino]methyl]cyclohexane-1-carboxylic acid (CID 104709737) is 4-methyl-1-[[(2-methylpyrazol-3-yl)sulfonylamino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-methyl-1-[[(2-methylpyrazol-3-yl)sulfonylamino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-methyl-1-[[(2-methylpyrazol-3-yl)sulfonylamino]methyl]cyclohexane-1-carboxylic acid is CC1CCC(CNS(=O)(=O)c2ccnn2C)(C(=O)O)CC1.
What is the InChIKey of 4-methyl-1-[[(2-methylpyrazol-3-yl)sulfonylamino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is XDHQEIVNCFXWDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O4S/c1-10-3-6-13(7-4-10,12(17)18)9-15-21(19,20)11-5-8-14-16(11)2/h5,8,10,15H,3-4,6-7,9H2,1-2H3,(H,17,18).
What are the key properties of 4-methyl-1-[[(2-methylpyrazol-3-yl)sulfonylamino]methyl]cyclohexane-1-carboxylic acid?
4-methyl-1-[[(2-methylpyrazol-3-yl)sulfonylamino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 315.39 g/mol, XLogP of 0.98, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[[(2-methylpyrazol-3-yl)sulfonylamino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 104709737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).