tert-butyl N-[4-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexyl]carbamate

C19H26F3NO4S — CID 67054720

IUPACtert-butyl N-[4-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(CS(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C19H26F3NO4S/c1-18(2,3)27-17(24)23-15-9-7-13(8-10-15)12-28(25,26)16-6-4-5-14(11-16)19(20,21)22/h4-6,11,13,15H,7-10,12H2,1-3H3,(H,23,24)
InChIKeyWDAYYDURQHWZLU-UHFFFAOYSA-N
MW421.48 g/mol
LogP4.56
Rot. Bonds4

About tert-butyl N-[4-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexyl]carbamate

tert-butyl N-[4-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexyl]carbamate (PubChem CID 67054720) has the molecular formula C19H26F3NO4S and a molecular weight of 421.48 g/mol. Its IUPAC name is tert-butyl N-[4-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexyl]carbamate
PubChem CID67054720
Molecular FormulaC19H26F3NO4S
Molecular Weight421.48 g/mol
Exact Mass421.15
IUPAC Nametert-butyl N-[4-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(CS(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C19H26F3NO4S/c1-18(2,3)27-17(24)23-15-9-7-13(8-10-15)12-28(25,26)16-6-4-5-14(11-16)19(20,21)22/h4-6,11,13,15H,7-10,12H2,1-3H3,(H,23,24)
InChIKeyWDAYYDURQHWZLU-UHFFFAOYSA-N
XLogP4.56
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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tert-butyl-[4-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexyl]carbamic acid
CID 67054746
tert-butyl N-[4-[2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]ethyl]cyclohexyl]carbamate
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2-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]oxirane
CID 115474691
tert-butyl N-[(1R,3R,4S)-3-(methylsulfonylmethyl)-4-[(3S)-2-oxo-3-[[3-(trifluoromethyl)benzoyl]amino]pyrrolidin-1-yl]cyclohexyl]carbamate
CID 86596883
tert-butyl N-[(2R)-3-methyl-1-oxo-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]butan-2-yl]carbamate
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tert-butyl N-[4-[[(1S,2R)-2-[4-[3-(trifluoromethyl)phenyl]phenyl]cyclopropyl]amino]cyclohexyl]carbamate
CID 131741096
tert-butyl N-[1-[4-(cyclopropylmethylsulfonyl)phenyl]-2-hydroxyethyl]carbamate
CID 175606416
tert-butyl N-[3-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]cyclopentyl]carbamate;propane
CID 143164079
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[4-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexyl]carbamate (CID 67054720) is tert-butyl N-[4-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexyl]carbamate is CC(C)(C)OC(=O)NC1CCC(CS(=O)(=O)c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of tert-butyl N-[4-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexyl]carbamate?
The InChIKey is WDAYYDURQHWZLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26F3NO4S/c1-18(2,3)27-17(24)23-15-9-7-13(8-10-15)12-28(25,26)16-6-4-5-14(11-16)19(20,21)22/h4-6,11,13,15H,7-10,12H2,1-3H3,(H,23,24).
What are the key properties of tert-butyl N-[4-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexyl]carbamate?
tert-butyl N-[4-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexyl]carbamate has a molecular weight of 421.48 g/mol, XLogP of 4.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexyl]carbamate is sourced from PubChem (CID 67054720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).