tert-butyl-[[4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]methyl]carbamic acid

C19H26F3NO4S — CID 67054723

IUPACtert-butyl-[[4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]methyl]carbamic acid
SMILESCC(C)(C)N(CC1CCC(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1)C(=O)O
InChIInChI=1S/C19H26F3NO4S/c1-18(2,3)23(17(24)25)12-13-7-9-15(10-8-13)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)
InChIKeyUTGJBJVMRSSXIC-UHFFFAOYSA-N
MW421.48 g/mol
LogP4.82
Rot. Bonds4

About tert-butyl-[[4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]methyl]carbamic acid

tert-butyl-[[4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]methyl]carbamic acid (PubChem CID 67054723) has the molecular formula C19H26F3NO4S and a molecular weight of 421.48 g/mol. Its IUPAC name is tert-butyl-[[4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]methyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[[4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]methyl]carbamic acid
PubChem CID67054723
Molecular FormulaC19H26F3NO4S
Molecular Weight421.48 g/mol
Exact Mass421.15
IUPAC Nametert-butyl-[[4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]methyl]carbamic acid
SMILESCC(C)(C)N(CC1CCC(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1)C(=O)O
InChIInChI=1S/C19H26F3NO4S/c1-18(2,3)23(17(24)25)12-13-7-9-15(10-8-13)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)
InChIKeyUTGJBJVMRSSXIC-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

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CID 59447123
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CID 59447173
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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]methyl]carbamic acid?
The IUPAC name of tert-butyl-[[4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]methyl]carbamic acid (CID 67054723) is tert-butyl-[[4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]methyl]carbamic acid.
What is the SMILES notation for tert-butyl-[[4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]methyl]carbamic acid?
The canonical SMILES for tert-butyl-[[4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]methyl]carbamic acid is CC(C)(C)N(CC1CCC(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1)C(=O)O.
What is the InChIKey of tert-butyl-[[4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]methyl]carbamic acid?
The InChIKey is UTGJBJVMRSSXIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26F3NO4S/c1-18(2,3)23(17(24)25)12-13-7-9-15(10-8-13)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]sulfonylcyclohexyl]methyl]carbamic acid?
tert-butyl-[[4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]methyl]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]sulfonylcyclohexyl]methyl]carbamic acid is sourced from PubChem (CID 67054723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).