methyl 4-(difluoromethylsulfonylamino)cyclohexane-1-carboxylate

C9H15F2NO4S — CID 112690078

IUPACmethyl 4-(difluoromethylsulfonylamino)cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(NS(=O)(=O)C(F)F)CC1
InChIInChI=1S/C9H15F2NO4S/c1-16-8(13)6-2-4-7(5-3-6)12-17(14,15)9(10)11/h6-7,9,12H,2-5H2,1H3
InChIKeyIZZREAWNLXXBBU-UHFFFAOYSA-N
MW271.28 g/mol
LogP0.86
Rot. Bonds4

About methyl 4-(difluoromethylsulfonylamino)cyclohexane-1-carboxylate

methyl 4-(difluoromethylsulfonylamino)cyclohexane-1-carboxylate (PubChem CID 112690078) has the molecular formula C9H15F2NO4S and a molecular weight of 271.28 g/mol. Its IUPAC name is methyl 4-(difluoromethylsulfonylamino)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-(difluoromethylsulfonylamino)cyclohexane-1-carboxylate
PubChem CID112690078
Molecular FormulaC9H15F2NO4S
Molecular Weight271.28 g/mol
Exact Mass271.07
IUPAC Namemethyl 4-(difluoromethylsulfonylamino)cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(NS(=O)(=O)C(F)F)CC1
InChIInChI=1S/C9H15F2NO4S/c1-16-8(13)6-2-4-7(5-3-6)12-17(14,15)9(10)11/h6-7,9,12H,2-5H2,1H3
InChIKeyIZZREAWNLXXBBU-UHFFFAOYSA-N
XLogP0.86
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.28
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-(methylsulfamoylamino)cyclohexane-1-carboxylate
CID 114811643
methyl 4-(propylsulfonylamino)cyclohexane-1-carboxylate
CID 112690080
methyl 4-(2-propan-2-yloxyethylsulfonylamino)cyclohexane-1-carboxylate
CID 115674517
ethyl 4-(propan-2-ylsulfonylamino)cyclohexane-1-carboxylate
CID 62401631
methyl 4-[[dihydroxy(oxo)-λ6-sulfanylidene]-hydroxymethyl]cyclohexane-1-carboxylate
CID 140602376
methyl 4-fluorocyclohexane-1-carboxylate
CID 21281592
methyl 4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexane-1-carboxylate
CID 58291888
methyl 4-(cyclopropanecarbonylamino)cyclohexane-1-carboxylate
CID 115617179
dimethyl cycloheptane-1,4-dicarboxylate
CID 139878536
methyl 4-[(4-chlorophenyl)sulfonylamino]cyclohexane-1-carboxylate
CID 115617309
methyl 4-(chlorosulfonylmethyl)cyclohexane-1-carboxylate
CID 137393791
cis-methyl (1S,3R)-3-(methylamino)cyclopentane-1-carboxylate
CID 90378778

Frequently Asked Questions

What is the IUPAC name of methyl 4-(difluoromethylsulfonylamino)cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-(difluoromethylsulfonylamino)cyclohexane-1-carboxylate (CID 112690078) is methyl 4-(difluoromethylsulfonylamino)cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-(difluoromethylsulfonylamino)cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-(difluoromethylsulfonylamino)cyclohexane-1-carboxylate is COC(=O)C1CCC(NS(=O)(=O)C(F)F)CC1.
What is the InChIKey of methyl 4-(difluoromethylsulfonylamino)cyclohexane-1-carboxylate?
The InChIKey is IZZREAWNLXXBBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F2NO4S/c1-16-8(13)6-2-4-7(5-3-6)12-17(14,15)9(10)11/h6-7,9,12H,2-5H2,1H3.
What are the key properties of methyl 4-(difluoromethylsulfonylamino)cyclohexane-1-carboxylate?
methyl 4-(difluoromethylsulfonylamino)cyclohexane-1-carboxylate has a molecular weight of 271.28 g/mol, XLogP of 0.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(difluoromethylsulfonylamino)cyclohexane-1-carboxylate is sourced from PubChem (CID 112690078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).