[2,2-dimethyl-1-[4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]propyl]carbamic acid

C19H26F3NO4S — CID 67054722

IUPAC[2,2-dimethyl-1-[4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]propyl]carbamic acid
SMILESCC(C)(C)C(NC(=O)O)C1CCC(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C19H26F3NO4S/c1-18(2,3)16(23-17(24)25)12-7-9-14(10-8-12)28(26,27)15-6-4-5-13(11-15)19(20,21)22/h4-6,11-12,14,16,23H,7-10H2,1-3H3,(H,24,25)
InChIKeyCSBYEMYKIGCPEA-UHFFFAOYSA-N
MW421.48 g/mol
LogP4.72
Rot. Bonds4

About [2,2-dimethyl-1-[4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]propyl]carbamic acid

[2,2-dimethyl-1-[4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]propyl]carbamic acid (PubChem CID 67054722) has the molecular formula C19H26F3NO4S and a molecular weight of 421.48 g/mol. Its IUPAC name is [2,2-dimethyl-1-[4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]propyl]carbamic acid.

Molecular Properties

Compound Name[2,2-dimethyl-1-[4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]propyl]carbamic acid
PubChem CID67054722
Molecular FormulaC19H26F3NO4S
Molecular Weight421.48 g/mol
Exact Mass421.15
IUPAC Name[2,2-dimethyl-1-[4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]propyl]carbamic acid
SMILESCC(C)(C)C(NC(=O)O)C1CCC(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C19H26F3NO4S/c1-18(2,3)16(23-17(24)25)12-7-9-14(10-8-12)28(26,27)15-6-4-5-13(11-15)19(20,21)22/h4-6,11-12,14,16,23H,7-10H2,1-3H3,(H,24,25)
InChIKeyCSBYEMYKIGCPEA-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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Related Compounds

tert-butyl N-[(3S)-1-(benzenesulfonyl)-5-phenylpentan-3-yl]carbamate
CID 53982395
methyl N-[(5-ethylsulfonyl-9,9,10,10-tetrafluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)methyl]carbamate
CID 20373404
[4-[3-(Trifluoromethyl)phenyl]sulfanylcyclohexyl]methylcarbamic acid
CID 67054668
Tert-butyl-[4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]carbamic acid
CID 67054672
Tert-butyl (cis)-4-(3-(trifluoromethyl)phenylsulfonyl)cyclohexylcarbamate
CID 67054673
tert-butyl N-[4-fluoro-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]carbamate
CID 67054691
[4-[3-(Trifluoromethyl)phenyl]sulfanylcyclohexyl]carbamic acid
CID 67054692
[4-Fluoro-4-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonylcyclohexyl]carbamic acid
CID 67054697
Tert-butyl (cis)-4-((3-(trifluoromethyl)phenylsulfonyl)methyl)cyclohexyl-carbamate
CID 67054720
Tert-butyl-[[4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]methyl]carbamic acid
CID 67054723
[4-[[3-(Trifluoromethyl)phenyl]sulfanylmethyl]cyclohexyl]carbamic acid
CID 67054728
[1-Tert-butyl-4-[3-(trifluoromethyl)phenyl]sulfanylcyclohexyl]carbamic acid
CID 67054741

Frequently Asked Questions

What is the IUPAC name of [2,2-dimethyl-1-[4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]propyl]carbamic acid?
The IUPAC name of [2,2-dimethyl-1-[4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]propyl]carbamic acid (CID 67054722) is [2,2-dimethyl-1-[4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]propyl]carbamic acid.
What is the SMILES notation for [2,2-dimethyl-1-[4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]propyl]carbamic acid?
The canonical SMILES for [2,2-dimethyl-1-[4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]propyl]carbamic acid is CC(C)(C)C(NC(=O)O)C1CCC(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of [2,2-dimethyl-1-[4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]propyl]carbamic acid?
The InChIKey is CSBYEMYKIGCPEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26F3NO4S/c1-18(2,3)16(23-17(24)25)12-7-9-14(10-8-12)28(26,27)15-6-4-5-13(11-15)19(20,21)22/h4-6,11-12,14,16,23H,7-10H2,1-3H3,(H,24,25).
What are the key properties of [2,2-dimethyl-1-[4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]propyl]carbamic acid?
[2,2-dimethyl-1-[4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]propyl]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 [2,2-dimethyl-1-[4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]propyl]carbamic acid is sourced from PubChem (CID 67054722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).