tert-butyl N-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]carbamate

C17H23F3N2O4S — CID 58235962

IUPACtert-butyl N-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C17H23F3N2O4S/c1-16(2,3)26-15(23)21-13-7-9-22(10-8-13)27(24,25)14-6-4-5-12(11-14)17(18,19)20/h4-6,11,13H,7-10H2,1-3H3,(H,21,23)
InChIKeyNHNHGJSOZGSCCZ-UHFFFAOYSA-N
MW408.44 g/mol
LogP3.38
Rot. Bonds3

About tert-butyl N-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]carbamate

tert-butyl N-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]carbamate (PubChem CID 58235962) has the molecular formula C17H23F3N2O4S and a molecular weight of 408.44 g/mol. Its IUPAC name is tert-butyl N-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]carbamate
PubChem CID58235962
Molecular FormulaC17H23F3N2O4S
Molecular Weight408.44 g/mol
Exact Mass408.13
IUPAC Nametert-butyl N-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C17H23F3N2O4S/c1-16(2,3)26-15(23)21-13-7-9-22(10-8-13)27(24,25)14-6-4-5-12(11-14)17(18,19)20/h4-6,11,13H,7-10H2,1-3H3,(H,21,23)
InChIKeyNHNHGJSOZGSCCZ-UHFFFAOYSA-N
XLogP3.38
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.44
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3,5-Bis-trifluoromethyl-benzenesulfonylaminocarbonyl)-piperidine-1-carboxylic acid tert-butyl ester
CID 44389185
2,2-Dimethyl-N-[1-(3-trifluoromethyl-benzenesulfonyl)-piperidin-4-yl]-propionamide
CID 646229
2,2-Dimethyl-N-[1-(4-trifluoromethyl-benzenesulfonyl)-piperidin-4-yl]-propionamide
CID 3218828
{1-[(S)-4-(Benzenesulfonyl-methyl-amino)-3-phenyl-butyl]-piperidin-4-yl}-carbamic acid tert-butyl ester
CID 44461790
Tert-butyl [1-(benzylsulfonyl)piperidin-4-yl]methylcarbamate
CID 24761445
ethyl 4-{[(4-methylphenyl)sulfonyl]amino}tetrahydro-1(2H)-pyridinecarboxylate
CID 2815493
isopropyl N-{1-[(4-methylphenyl)sulfonyl]-4-piperidinyl}carbamate
CID 3623028
N1-cyclopropyl-N2-(2-(1-((4-fluoro-3-methylphenyl)sulfonyl)piperidin-2-yl)ethyl)oxalamide
CID 18574566
CID 134789191
CID 134789191
tert-butyl N-[1-[4-[benzenesulfonyl(methyl)amino]-3-phenyl-butyl]-4-piperidyl]carbamate
CID 486598
Tert-butyl 4-[[[3-(trifluoromethyl)phenyl]sulfonylamino]methyl]piperidine-1-carboxylate
CID 2810477
N1-allyl-N2-(2-(1-((4-fluoro-3-methylphenyl)sulfonyl)piperidin-2-yl)ethyl)oxalamide
CID 18574537

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]carbamate (CID 58235962) is tert-butyl N-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of tert-butyl N-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]carbamate?
The InChIKey is NHNHGJSOZGSCCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F3N2O4S/c1-16(2,3)26-15(23)21-13-7-9-22(10-8-13)27(24,25)14-6-4-5-12(11-14)17(18,19)20/h4-6,11,13H,7-10H2,1-3H3,(H,21,23).
What are the key properties of tert-butyl N-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]carbamate?
tert-butyl N-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]carbamate has a molecular weight of 408.44 g/mol, XLogP of 3.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]carbamate is sourced from PubChem (CID 58235962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).