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

C18H24F3NO4S — CID 67054673

IUPACtert-butyl N-[4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C18H24F3NO4S/c1-17(2,3)26-16(23)22-13-7-9-14(10-8-13)27(24,25)15-6-4-5-12(11-15)18(19,20)21/h4-6,11,13-14H,7-10H2,1-3H3,(H,22,23)
InChIKeyUDSUQALJNDMIIE-UHFFFAOYSA-N
MW407.45 g/mol
LogP4.32
Rot. Bonds3

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

tert-butyl N-[4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]carbamate (PubChem CID 67054673) has the molecular formula C18H24F3NO4S and a molecular weight of 407.45 g/mol. Its IUPAC name is tert-butyl N-[4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]carbamate
PubChem CID67054673
Molecular FormulaC18H24F3NO4S
Molecular Weight407.45 g/mol
Exact Mass407.14
IUPAC Nametert-butyl N-[4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C18H24F3NO4S/c1-17(2,3)26-16(23)22-13-7-9-14(10-8-13)27(24,25)15-6-4-5-12(11-15)18(19,20)21/h4-6,11,13-14H,7-10H2,1-3H3,(H,22,23)
InChIKeyUDSUQALJNDMIIE-UHFFFAOYSA-N
XLogP4.32
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]carbamate (CID 67054673) is tert-butyl N-[4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]carbamate is CC(C)(C)OC(=O)NC1CCC(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of tert-butyl N-[4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]carbamate?
The InChIKey is UDSUQALJNDMIIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F3NO4S/c1-17(2,3)26-16(23)22-13-7-9-14(10-8-13)27(24,25)15-6-4-5-12(11-15)18(19,20)21/h4-6,11,13-14H,7-10H2,1-3H3,(H,22,23).
What are the key properties of tert-butyl N-[4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]carbamate?
tert-butyl N-[4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]carbamate has a molecular weight of 407.45 g/mol, XLogP of 4.32, 3 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]sulfonylcyclohexyl]carbamate is sourced from PubChem (CID 67054673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).