2-[[(4-chloro-1-methylpyrazol-5-yl)sulfonylamino]methyl]cyclohexane-1-carboxylic acid

C12H18ClN3O4S — CID 106314133

IUPAC2-[[(4-chloro-1-methylpyrazol-5-yl)sulfonylamino]methyl]cyclohexane-1-carboxylic acid
SMILESCn1ncc(Cl)c1S(=O)(=O)NCC1CCCCC1C(=O)O
InChIInChI=1S/C12H18ClN3O4S/c1-16-11(10(13)7-14-16)21(19,20)15-6-8-4-2-3-5-9(8)12(17)18/h7-9,15H,2-6H2,1H3,(H,17,18)
InChIKeyJXCVHSDBNGIJFE-UHFFFAOYSA-N
MW335.81 g/mol
LogP1.24
Rot. Bonds5

About 2-[[(4-chloro-1-methylpyrazol-5-yl)sulfonylamino]methyl]cyclohexane-1-carboxylic acid

2-[[(4-chloro-1-methylpyrazol-5-yl)sulfonylamino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 106314133) has the molecular formula C12H18ClN3O4S and a molecular weight of 335.81 g/mol. Its IUPAC name is 2-[[(4-chloro-1-methylpyrazol-5-yl)sulfonylamino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[[(4-chloro-1-methylpyrazol-5-yl)sulfonylamino]methyl]cyclohexane-1-carboxylic acid
PubChem CID106314133
Molecular FormulaC12H18ClN3O4S
Molecular Weight335.81 g/mol
Exact Mass335.07
IUPAC Name2-[[(4-chloro-1-methylpyrazol-5-yl)sulfonylamino]methyl]cyclohexane-1-carboxylic acid
SMILESCn1ncc(Cl)c1S(=O)(=O)NCC1CCCCC1C(=O)O
InChIInChI=1S/C12H18ClN3O4S/c1-16-11(10(13)7-14-16)21(19,20)15-6-8-4-2-3-5-9(8)12(17)18/h7-9,15H,2-6H2,1H3,(H,17,18)
InChIKeyJXCVHSDBNGIJFE-UHFFFAOYSA-N
XLogP1.24
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.81
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[(4-chloro-1-methylpyrazol-5-yl)sulfonylamino]methyl]cyclopentane-1-carboxylic acid
CID 106314134
4-chloro-N-[(2-hydroxycyclopentyl)methyl]-1-methylpyrazole-5-sulfonamide
CID 106150733
4-chloro-N-[[2-(hydroxymethyl)cyclopentyl]methyl]-1-methylpyrazole-5-sulfonamide
CID 106314920
4-chloro-N-[(3-chlorocyclobutyl)methyl]-1-methylpyrazole-5-sulfonamide
CID 106315973
4-chloro-N-(2-cyclopropyl-2-hydroxyethyl)-1-methylpyrazole-5-sulfonamide
CID 114150458
2-[(4-chloro-1-methylpyrazol-5-yl)sulfonylamino]-2-cyclohexylacetic acid
CID 106139065
4-chloro-N-[(1-hydroxycyclohexyl)methyl]-1-methylpyrazole-5-sulfonamide
CID 106150690
methyl 3-[(4-chloro-1-methylpyrazol-5-yl)sulfonylamino]-2-iodopropanoate
CID 114172625
4-chloro-N-[(3,3-dimethylpiperidin-2-yl)methyl]-1-methylpyrazole-5-sulfonamide
CID 106315562
4-chloro-N-(2-iodoethyl)-1-methylpyrazole-5-sulfonamide
CID 106316125
4-chloro-1-methyl-N-(2-pyrrolidin-2-ylethyl)pyrazole-5-sulfonamide
CID 106315491
4-chloro-1-methyl-N-(4-oxocyclohexyl)pyrazole-5-sulfonamide
CID 106314646

Frequently Asked Questions

What is the IUPAC name of 2-[[(4-chloro-1-methylpyrazol-5-yl)sulfonylamino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 2-[[(4-chloro-1-methylpyrazol-5-yl)sulfonylamino]methyl]cyclohexane-1-carboxylic acid (CID 106314133) is 2-[[(4-chloro-1-methylpyrazol-5-yl)sulfonylamino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[[(4-chloro-1-methylpyrazol-5-yl)sulfonylamino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[[(4-chloro-1-methylpyrazol-5-yl)sulfonylamino]methyl]cyclohexane-1-carboxylic acid is Cn1ncc(Cl)c1S(=O)(=O)NCC1CCCCC1C(=O)O.
What is the InChIKey of 2-[[(4-chloro-1-methylpyrazol-5-yl)sulfonylamino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is JXCVHSDBNGIJFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3O4S/c1-16-11(10(13)7-14-16)21(19,20)15-6-8-4-2-3-5-9(8)12(17)18/h7-9,15H,2-6H2,1H3,(H,17,18).
What are the key properties of 2-[[(4-chloro-1-methylpyrazol-5-yl)sulfonylamino]methyl]cyclohexane-1-carboxylic acid?
2-[[(4-chloro-1-methylpyrazol-5-yl)sulfonylamino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 335.81 g/mol, XLogP of 1.24, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4-chloro-1-methylpyrazol-5-yl)sulfonylamino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 106314133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).