tert-butyl-[4-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexyl]carbamic acid

C19H26F3NO4S — CID 67054746

IUPACtert-butyl-[4-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexyl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)C1CCC(CS(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C19H26F3NO4S/c1-18(2,3)23(17(24)25)15-9-7-13(8-10-15)12-28(26,27)16-6-4-5-14(11-16)19(20,21)22/h4-6,11,13,15H,7-10,12H2,1-3H3,(H,24,25)
InChIKeyYNOUNAZRKYLHSE-UHFFFAOYSA-N
MW421.48 g/mol
LogP4.82
Rot. Bonds4

About tert-butyl-[4-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexyl]carbamic acid

tert-butyl-[4-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexyl]carbamic acid (PubChem CID 67054746) has the molecular formula C19H26F3NO4S and a molecular weight of 421.48 g/mol. Its IUPAC name is tert-butyl-[4-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[4-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexyl]carbamic acid
PubChem CID67054746
Molecular FormulaC19H26F3NO4S
Molecular Weight421.48 g/mol
Exact Mass421.15
IUPAC Nametert-butyl-[4-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexyl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)C1CCC(CS(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C19H26F3NO4S/c1-18(2,3)23(17(24)25)15-9-7-13(8-10-15)12-28(26,27)16-6-4-5-14(11-16)19(20,21)22/h4-6,11,13,15H,7-10,12H2,1-3H3,(H,24,25)
InChIKeyYNOUNAZRKYLHSE-UHFFFAOYSA-N
XLogP4.82
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[4-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexyl]carbamate
CID 67054720
[2-methylsulfonyl-4-(trifluoromethoxy)phenyl]-[4-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]piperidin-1-yl]methanone
CID 59447159
2-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]oxirane
CID 115474691
2-methoxyethyl 4-[cyclopropyl-[3-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carboxylate
CID 23642055
3-methyl-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]butan-1-one
CID 143785705
N-hydroxy-7-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 160845254
[2-methyl-1-oxo-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-2-yl]azanium chloride
CID 87469723
1-[4-(benzenesulfonylmethyl)piperidin-1-yl]ethanone
CID 110661935
1-methoxy-3-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-ol
CID 107508914
2-amino-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-1-one
CID 68569535
(2R)-2-amino-3-phenyl-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-1-one
CID 71260767
1-[3-(trifluoromethyl)phenyl]sulfonylpentan-2-one
CID 64643363

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[4-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexyl]carbamic acid?
The IUPAC name of tert-butyl-[4-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexyl]carbamic acid (CID 67054746) is tert-butyl-[4-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexyl]carbamic acid.
What is the SMILES notation for tert-butyl-[4-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexyl]carbamic acid?
The canonical SMILES for tert-butyl-[4-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexyl]carbamic acid is CC(C)(C)N(C(=O)O)C1CCC(CS(=O)(=O)c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of tert-butyl-[4-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexyl]carbamic acid?
The InChIKey is YNOUNAZRKYLHSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26F3NO4S/c1-18(2,3)23(17(24)25)15-9-7-13(8-10-15)12-28(26,27)16-6-4-5-14(11-16)19(20,21)22/h4-6,11,13,15H,7-10,12H2,1-3H3,(H,24,25).
What are the key properties of tert-butyl-[4-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexyl]carbamic acid?
tert-butyl-[4-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexyl]carbamic acid has a molecular weight of 421.48 g/mol, XLogP of 4.82, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[4-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexyl]carbamic acid is sourced from PubChem (CID 67054746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).