4-methyl-1-[(2,2,2-trifluoroethylsulfamoylamino)methyl]cyclohexane-1-carboxylic acid

C11H19F3N2O4S — CID 114806894

IUPAC4-methyl-1-[(2,2,2-trifluoroethylsulfamoylamino)methyl]cyclohexane-1-carboxylic acid
SMILESCC1CCC(CNS(=O)(=O)NCC(F)(F)F)(C(=O)O)CC1
InChIInChI=1S/C11H19F3N2O4S/c1-8-2-4-10(5-3-8,9(17)18)6-15-21(19,20)16-7-11(12,13)14/h8,15-16H,2-7H2,1H3,(H,17,18)
InChIKeyXKCXRGRUGLZZQO-UHFFFAOYSA-N
MW332.34 g/mol
LogP1.25
Rot. Bonds6

About 4-methyl-1-[(2,2,2-trifluoroethylsulfamoylamino)methyl]cyclohexane-1-carboxylic acid

4-methyl-1-[(2,2,2-trifluoroethylsulfamoylamino)methyl]cyclohexane-1-carboxylic acid (PubChem CID 114806894) has the molecular formula C11H19F3N2O4S and a molecular weight of 332.34 g/mol. Its IUPAC name is 4-methyl-1-[(2,2,2-trifluoroethylsulfamoylamino)methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-methyl-1-[(2,2,2-trifluoroethylsulfamoylamino)methyl]cyclohexane-1-carboxylic acid
PubChem CID114806894
Molecular FormulaC11H19F3N2O4S
Molecular Weight332.34 g/mol
Exact Mass332.10
IUPAC Name4-methyl-1-[(2,2,2-trifluoroethylsulfamoylamino)methyl]cyclohexane-1-carboxylic acid
SMILESCC1CCC(CNS(=O)(=O)NCC(F)(F)F)(C(=O)O)CC1
InChIInChI=1S/C11H19F3N2O4S/c1-8-2-4-10(5-3-8,9(17)18)6-15-21(19,20)16-7-11(12,13)14/h8,15-16H,2-7H2,1H3,(H,17,18)
InChIKeyXKCXRGRUGLZZQO-UHFFFAOYSA-N
XLogP1.25
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.34
LogP ≤ 51.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(cyclopropylsulfonylamino)methyl]-4-methylcyclohexane-1-carboxylic acid
CID 115441060
4-methyl-1-[[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 115442989
1-[(ethylsulfamoylamino)methyl]cyclopentane-1-carboxylic acid
CID 114806880
4-methyl-1-[(thiophen-2-ylsulfonylamino)methyl]cyclohexane-1-carboxylic acid
CID 115441094
1-[[(1-aminocyclopentanecarbonyl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid
CID 115442649
4-methyl-1-[[(1-methylpyrrol-3-yl)sulfonylamino]methyl]cyclohexane-1-carboxylic acid
CID 115441078
2,2-dimethyl-3-(2,2,2-trifluoroethylsulfamoylamino)propanoic acid
CID 114806866
4-methyl-1-[[(2-methylpyrazol-3-yl)sulfonylamino]methyl]cyclohexane-1-carboxylic acid
CID 104709737
1-[(methylsulfamoylamino)methyl]cycloheptane-1-carboxylic acid
CID 114806899
1-[(propan-2-ylsulfamoylamino)methyl]cyclopropane-1-carboxylic acid
CID 114806915
1-[[(3-amino-3-methylbutanoyl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid
CID 115442563
1-(2,2-difluoroethyl)-4-methylcyclohexane-1-carboxylic acid
CID 79425430

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[(2,2,2-trifluoroethylsulfamoylamino)methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-methyl-1-[(2,2,2-trifluoroethylsulfamoylamino)methyl]cyclohexane-1-carboxylic acid (CID 114806894) is 4-methyl-1-[(2,2,2-trifluoroethylsulfamoylamino)methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-methyl-1-[(2,2,2-trifluoroethylsulfamoylamino)methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-methyl-1-[(2,2,2-trifluoroethylsulfamoylamino)methyl]cyclohexane-1-carboxylic acid is CC1CCC(CNS(=O)(=O)NCC(F)(F)F)(C(=O)O)CC1.
What is the InChIKey of 4-methyl-1-[(2,2,2-trifluoroethylsulfamoylamino)methyl]cyclohexane-1-carboxylic acid?
The InChIKey is XKCXRGRUGLZZQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F3N2O4S/c1-8-2-4-10(5-3-8,9(17)18)6-15-21(19,20)16-7-11(12,13)14/h8,15-16H,2-7H2,1H3,(H,17,18).
What are the key properties of 4-methyl-1-[(2,2,2-trifluoroethylsulfamoylamino)methyl]cyclohexane-1-carboxylic acid?
4-methyl-1-[(2,2,2-trifluoroethylsulfamoylamino)methyl]cyclohexane-1-carboxylic acid has a molecular weight of 332.34 g/mol, XLogP of 1.25, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[(2,2,2-trifluoroethylsulfamoylamino)methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 114806894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).