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

C19H26F3NO4S — CID 67054747

IUPAC[1-tert-butyl-4-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexyl]carbamic acid
SMILESCC(C)(C)C1(NC(=O)O)CCC(CS(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C19H26F3NO4S/c1-17(2,3)18(23-16(24)25)9-7-13(8-10-18)12-28(26,27)15-6-4-5-14(11-15)19(20,21)22/h4-6,11,13,23H,7-10,12H2,1-3H3,(H,24,25)
InChIKeyZULZVLWJYHLXPW-UHFFFAOYSA-N
MW421.48 g/mol
LogP4.72
Rot. Bonds4

About [1-tert-butyl-4-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexyl]carbamic acid

[1-tert-butyl-4-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexyl]carbamic acid (PubChem CID 67054747) has the molecular formula C19H26F3NO4S and a molecular weight of 421.48 g/mol. Its IUPAC name is [1-tert-butyl-4-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexyl]carbamic acid.

Molecular Properties

Compound Name[1-tert-butyl-4-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexyl]carbamic acid
PubChem CID67054747
Molecular FormulaC19H26F3NO4S
Molecular Weight421.48 g/mol
Exact Mass421.15
IUPAC Name[1-tert-butyl-4-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexyl]carbamic acid
SMILESCC(C)(C)C1(NC(=O)O)CCC(CS(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C19H26F3NO4S/c1-17(2,3)18(23-16(24)25)9-7-13(8-10-18)12-28(26,27)15-6-4-5-14(11-15)19(20,21)22/h4-6,11,13,23H,7-10,12H2,1-3H3,(H,24,25)
InChIKeyZULZVLWJYHLXPW-UHFFFAOYSA-N
XLogP4.72
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [1-tert-butyl-4-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexyl]carbamic acid?
The IUPAC name of [1-tert-butyl-4-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexyl]carbamic acid (CID 67054747) is [1-tert-butyl-4-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexyl]carbamic acid.
What is the SMILES notation for [1-tert-butyl-4-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexyl]carbamic acid?
The canonical SMILES for [1-tert-butyl-4-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexyl]carbamic acid is CC(C)(C)C1(NC(=O)O)CCC(CS(=O)(=O)c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of [1-tert-butyl-4-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexyl]carbamic acid?
The InChIKey is ZULZVLWJYHLXPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26F3NO4S/c1-17(2,3)18(23-16(24)25)9-7-13(8-10-18)12-28(26,27)15-6-4-5-14(11-15)19(20,21)22/h4-6,11,13,23H,7-10,12H2,1-3H3,(H,24,25).
What are the key properties of [1-tert-butyl-4-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexyl]carbamic acid?
[1-tert-butyl-4-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexyl]carbamic acid has a molecular weight of 421.48 g/mol, XLogP of 4.72, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-tert-butyl-4-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexyl]carbamic acid is sourced from PubChem (CID 67054747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).