methyl 1-[[2-(trifluoromethylsulfanyl)benzoyl]amino]cyclohexane-1-carboxylate

C16H18F3NO3S — CID 39118078

IUPACmethyl 1-[[2-(trifluoromethylsulfanyl)benzoyl]amino]cyclohexane-1-carboxylate
SMILESCOC(=O)C1(NC(=O)c2ccccc2SC(F)(F)F)CCCCC1
InChIInChI=1S/C16H18F3NO3S/c1-23-14(22)15(9-5-2-6-10-15)20-13(21)11-7-3-4-8-12(11)24-16(17,18)19/h3-4,7-8H,2,5-6,9-10H2,1H3,(H,20,21)
InChIKeyLPYCGLULRSOJGQ-UHFFFAOYSA-N
MW361.39 g/mol
LogP3.90
Rot. Bonds4

About methyl 1-[[2-(trifluoromethylsulfanyl)benzoyl]amino]cyclohexane-1-carboxylate

methyl 1-[[2-(trifluoromethylsulfanyl)benzoyl]amino]cyclohexane-1-carboxylate (PubChem CID 39118078) has the molecular formula C16H18F3NO3S and a molecular weight of 361.39 g/mol. Its IUPAC name is methyl 1-[[2-(trifluoromethylsulfanyl)benzoyl]amino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[2-(trifluoromethylsulfanyl)benzoyl]amino]cyclohexane-1-carboxylate
PubChem CID39118078
Molecular FormulaC16H18F3NO3S
Molecular Weight361.39 g/mol
Exact Mass361.10
IUPAC Namemethyl 1-[[2-(trifluoromethylsulfanyl)benzoyl]amino]cyclohexane-1-carboxylate
SMILESCOC(=O)C1(NC(=O)c2ccccc2SC(F)(F)F)CCCCC1
InChIInChI=1S/C16H18F3NO3S/c1-23-14(22)15(9-5-2-6-10-15)20-13(21)11-7-3-4-8-12(11)24-16(17,18)19/h3-4,7-8H,2,5-6,9-10H2,1H3,(H,20,21)
InChIKeyLPYCGLULRSOJGQ-UHFFFAOYSA-N
XLogP3.90
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.39
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 1-[(2-aminobenzoyl)amino]cyclohexane-1-carboxylate
CID 139798702
methyl 1-[(2-iodobenzoyl)amino]cycloheptane-1-carboxylate
CID 30806055
methyl 1-[[2-[2-(methylcarbamoyl)phenyl]-2-oxoacetyl]amino]cyclohexane-1-carboxylate
CID 3483088
methyl 1-[[2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]amino]cyclohexane-1-carboxylate
CID 46603286
N-(2-hydroxypropyl)-2-(trifluoromethylsulfanyl)benzamide
CID 43427741
methyl 1-[(5-amino-2-methylbenzoyl)amino]cyclohexane-1-carboxylate
CID 120619655
N-(4-acetamidophenyl)-2-(trifluoromethylsulfanyl)benzamide
CID 55604501
N-[(1S,2S)-2-hydroxycyclohexyl]-2-(trifluoromethylsulfanyl)benzamide
CID 104957142
methyl 1-(pyridine-2-carbonylamino)cyclohexane-1-carboxylate;1-(pyridine-2-carbonylamino)cyclohexane-1-carboxylic acid
CID 162200373
1-[(2-methylbenzoyl)amino]cycloheptane-1-carboxylic acid
CID 43341683
3-methoxy-N-[1-(2-methoxybenzoyl)cyclohexyl]-2-methylbenzamide
CID 10385185
N-(3-amino-2-hydroxy-3-oxopropyl)-2-(trifluoromethylsulfanyl)benzamide
CID 106165344

Frequently Asked Questions

What is the IUPAC name of methyl 1-[[2-(trifluoromethylsulfanyl)benzoyl]amino]cyclohexane-1-carboxylate?
The IUPAC name of methyl 1-[[2-(trifluoromethylsulfanyl)benzoyl]amino]cyclohexane-1-carboxylate (CID 39118078) is methyl 1-[[2-(trifluoromethylsulfanyl)benzoyl]amino]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 1-[[2-(trifluoromethylsulfanyl)benzoyl]amino]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 1-[[2-(trifluoromethylsulfanyl)benzoyl]amino]cyclohexane-1-carboxylate is COC(=O)C1(NC(=O)c2ccccc2SC(F)(F)F)CCCCC1.
What is the InChIKey of methyl 1-[[2-(trifluoromethylsulfanyl)benzoyl]amino]cyclohexane-1-carboxylate?
The InChIKey is LPYCGLULRSOJGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3NO3S/c1-23-14(22)15(9-5-2-6-10-15)20-13(21)11-7-3-4-8-12(11)24-16(17,18)19/h3-4,7-8H,2,5-6,9-10H2,1H3,(H,20,21).
What are the key properties of methyl 1-[[2-(trifluoromethylsulfanyl)benzoyl]amino]cyclohexane-1-carboxylate?
methyl 1-[[2-(trifluoromethylsulfanyl)benzoyl]amino]cyclohexane-1-carboxylate has a molecular weight of 361.39 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[2-(trifluoromethylsulfanyl)benzoyl]amino]cyclohexane-1-carboxylate is sourced from PubChem (CID 39118078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).