2-[[(4,4-difluorocyclohexyl)sulfonylamino]methyl]-3-methylimidazole-4-carboxylic acid

C12H17F2N3O4S — CID 166399972

IUPAC2-[[(4,4-difluorocyclohexyl)sulfonylamino]methyl]-3-methylimidazole-4-carboxylic acid
SMILESCn1c(C(=O)O)cnc1CNS(=O)(=O)C1CCC(F)(F)CC1
InChIInChI=1S/C12H17F2N3O4S/c1-17-9(11(18)19)6-15-10(17)7-16-22(20,21)8-2-4-12(13,14)5-3-8/h6,8,16H,2-5,7H2,1H3,(H,18,19)
InChIKeyLCHVMDKRPHGUAG-UHFFFAOYSA-N
MW337.35 g/mol
LogP1.12
Rot. Bonds5

About 2-[[(4,4-difluorocyclohexyl)sulfonylamino]methyl]-3-methylimidazole-4-carboxylic acid

2-[[(4,4-difluorocyclohexyl)sulfonylamino]methyl]-3-methylimidazole-4-carboxylic acid (PubChem CID 166399972) has the molecular formula C12H17F2N3O4S and a molecular weight of 337.35 g/mol. Its IUPAC name is 2-[[(4,4-difluorocyclohexyl)sulfonylamino]methyl]-3-methylimidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[(4,4-difluorocyclohexyl)sulfonylamino]methyl]-3-methylimidazole-4-carboxylic acid
PubChem CID166399972
Molecular FormulaC12H17F2N3O4S
Molecular Weight337.35 g/mol
Exact Mass337.09
IUPAC Name2-[[(4,4-difluorocyclohexyl)sulfonylamino]methyl]-3-methylimidazole-4-carboxylic acid
SMILESCn1c(C(=O)O)cnc1CNS(=O)(=O)C1CCC(F)(F)CC1
InChIInChI=1S/C12H17F2N3O4S/c1-17-9(11(18)19)6-15-10(17)7-16-22(20,21)8-2-4-12(13,14)5-3-8/h6,8,16H,2-5,7H2,1H3,(H,18,19)
InChIKeyLCHVMDKRPHGUAG-UHFFFAOYSA-N
XLogP1.12
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.35
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[(4,4-difluorocyclohexyl)sulfonylamino]methyl]-3-methylimidazole-4-carboxylic acid?
The IUPAC name of 2-[[(4,4-difluorocyclohexyl)sulfonylamino]methyl]-3-methylimidazole-4-carboxylic acid (CID 166399972) is 2-[[(4,4-difluorocyclohexyl)sulfonylamino]methyl]-3-methylimidazole-4-carboxylic acid.
What is the SMILES notation for 2-[[(4,4-difluorocyclohexyl)sulfonylamino]methyl]-3-methylimidazole-4-carboxylic acid?
The canonical SMILES for 2-[[(4,4-difluorocyclohexyl)sulfonylamino]methyl]-3-methylimidazole-4-carboxylic acid is Cn1c(C(=O)O)cnc1CNS(=O)(=O)C1CCC(F)(F)CC1.
What is the InChIKey of 2-[[(4,4-difluorocyclohexyl)sulfonylamino]methyl]-3-methylimidazole-4-carboxylic acid?
The InChIKey is LCHVMDKRPHGUAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2N3O4S/c1-17-9(11(18)19)6-15-10(17)7-16-22(20,21)8-2-4-12(13,14)5-3-8/h6,8,16H,2-5,7H2,1H3,(H,18,19).
What are the key properties of 2-[[(4,4-difluorocyclohexyl)sulfonylamino]methyl]-3-methylimidazole-4-carboxylic acid?
2-[[(4,4-difluorocyclohexyl)sulfonylamino]methyl]-3-methylimidazole-4-carboxylic acid has a molecular weight of 337.35 g/mol, XLogP of 1.12, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4,4-difluorocyclohexyl)sulfonylamino]methyl]-3-methylimidazole-4-carboxylic acid is sourced from PubChem (CID 166399972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).