tert-butyl N-[1-[2-chloro-6-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]carbamate

C16H20ClF3N2O4S — CID 102557831

IUPACtert-butyl N-[1-[2-chloro-6-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(S(=O)(=O)c2c(Cl)cccc2C(F)(F)F)C1
InChIInChI=1S/C16H20ClF3N2O4S/c1-15(2,3)26-14(23)21-10-7-8-22(9-10)27(24,25)13-11(16(18,19)20)5-4-6-12(13)17/h4-6,10H,7-9H2,1-3H3,(H,21,23)
InChIKeyOEMLEGYPTDRGSL-UHFFFAOYSA-N
MW428.86 g/mol
LogP3.65
Rot. Bonds3

About tert-butyl N-[1-[2-chloro-6-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]carbamate

tert-butyl N-[1-[2-chloro-6-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]carbamate (PubChem CID 102557831) has the molecular formula C16H20ClF3N2O4S and a molecular weight of 428.86 g/mol. Its IUPAC name is tert-butyl N-[1-[2-chloro-6-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[2-chloro-6-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]carbamate
PubChem CID102557831
Molecular FormulaC16H20ClF3N2O4S
Molecular Weight428.86 g/mol
Exact Mass428.08
IUPAC Nametert-butyl N-[1-[2-chloro-6-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(S(=O)(=O)c2c(Cl)cccc2C(F)(F)F)C1
InChIInChI=1S/C16H20ClF3N2O4S/c1-15(2,3)26-14(23)21-10-7-8-22(9-10)27(24,25)13-11(16(18,19)20)5-4-6-12(13)17/h4-6,10H,7-9H2,1-3H3,(H,21,23)
InChIKeyOEMLEGYPTDRGSL-UHFFFAOYSA-N
XLogP3.65
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.86
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[(3S)-1-(4-chlorophenyl)sulfonylpyrrolidin-3-yl]carbamate
CID 129375288
tert-butyl N-[1-[(2,6-dichloro-3-pyridinyl)sulfonyl]pyrrolidin-3-yl]carbamate
CID 123962338
tert-butyl N-[(3R)-1-(1,4-dichloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]carbamate
CID 86627809
tert-butyl N-[1-(benzenesulfonyl)piperidin-4-yl]carbamate
CID 46318295
1-[2-chloro-6-(trifluoromethyl)phenyl]sulfonylpyrrolidine
CID 71874703
3-[2-chloro-6-(trifluoromethyl)phenyl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 119989232
[1-[2-chloro-6-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methanamine
CID 119963733
tert-butyl N-[1-[(2-chloro-6-fluorophenyl)methylsulfonyl]piperidin-3-yl]carbamate
CID 71632038
tert-butyl N-[(3S)-1-(4-methyl-2-oxidoisoquinolin-2-ium-5-yl)sulfonylpyrrolidin-3-yl]carbamate
CID 155425073
tert-butyl N-[(3R)-1-(4-methylisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]carbamate
CID 67245848
tert-butyl N-[(3S)-1-(5-bromo-2,4-difluorophenyl)sulfonylpyrrolidin-3-yl]carbamate
CID 166174761
tert-butyl N-[(3R)-1-(4-bromo-2-methylphenyl)sulfonylpyrrolidin-3-yl]carbamate
CID 90892616

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-chloro-6-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[2-chloro-6-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]carbamate (CID 102557831) is tert-butyl N-[1-[2-chloro-6-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[2-chloro-6-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[2-chloro-6-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(S(=O)(=O)c2c(Cl)cccc2C(F)(F)F)C1.
What is the InChIKey of tert-butyl N-[1-[2-chloro-6-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]carbamate?
The InChIKey is OEMLEGYPTDRGSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClF3N2O4S/c1-15(2,3)26-14(23)21-10-7-8-22(9-10)27(24,25)13-11(16(18,19)20)5-4-6-12(13)17/h4-6,10H,7-9H2,1-3H3,(H,21,23).
What are the key properties of tert-butyl N-[1-[2-chloro-6-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]carbamate?
tert-butyl N-[1-[2-chloro-6-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]carbamate has a molecular weight of 428.86 g/mol, XLogP of 3.65, 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-[2-chloro-6-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]carbamate is sourced from PubChem (CID 102557831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).