tert-butyl N-[1-[(2-chloro-6-fluorophenyl)methylsulfonyl]piperidin-3-yl]carbamate

C17H24ClFN2O4S — CID 71632038

IUPACtert-butyl N-[1-[(2-chloro-6-fluorophenyl)methylsulfonyl]piperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCCN(S(=O)(=O)Cc2c(F)cccc2Cl)C1
InChIInChI=1S/C17H24ClFN2O4S/c1-17(2,3)25-16(22)20-12-6-5-9-21(10-12)26(23,24)11-13-14(18)7-4-8-15(13)19/h4,7-8,12H,5-6,9-11H2,1-3H3,(H,20,22)
InChIKeyPGWHPHUONNFPFQ-UHFFFAOYSA-N
MW406.91 g/mol
LogP3.30
Rot. Bonds4

About tert-butyl N-[1-[(2-chloro-6-fluorophenyl)methylsulfonyl]piperidin-3-yl]carbamate

tert-butyl N-[1-[(2-chloro-6-fluorophenyl)methylsulfonyl]piperidin-3-yl]carbamate (PubChem CID 71632038) has the molecular formula C17H24ClFN2O4S and a molecular weight of 406.91 g/mol. Its IUPAC name is tert-butyl N-[1-[(2-chloro-6-fluorophenyl)methylsulfonyl]piperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[(2-chloro-6-fluorophenyl)methylsulfonyl]piperidin-3-yl]carbamate
PubChem CID71632038
Molecular FormulaC17H24ClFN2O4S
Molecular Weight406.91 g/mol
Exact Mass406.11
IUPAC Nametert-butyl N-[1-[(2-chloro-6-fluorophenyl)methylsulfonyl]piperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCCN(S(=O)(=O)Cc2c(F)cccc2Cl)C1
InChIInChI=1S/C17H24ClFN2O4S/c1-17(2,3)25-16(22)20-12-6-5-9-21(10-12)26(23,24)11-13-14(18)7-4-8-15(13)19/h4,7-8,12H,5-6,9-11H2,1-3H3,(H,20,22)
InChIKeyPGWHPHUONNFPFQ-UHFFFAOYSA-N
XLogP3.30
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.91
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[1-[(3-chlorophenyl)methylsulfonyl]piperidin-3-yl]carbamate
CID 71632046
tert-butyl N-[[(2R)-1-[(2-chloro-6-fluorophenyl)methylsulfonyl]piperidin-2-yl]methyl]carbamate
CID 97174310
tert-butyl N-[1-[(4-methylphenyl)methylsulfonyl]piperidin-3-yl]carbamate
CID 71634480
tert-butyl N-[(3R)-1-[(4-methylphenyl)methylsulfonyl]piperidin-3-yl]carbamate
CID 97176433
tert-butyl N-(1-chlorosulfonylpiperidin-3-yl)carbamate
CID 175525054
tert-butyl N-[1-(4-fluoroisoquinolin-5-yl)sulfonylpiperidin-3-yl]carbamate
CID 67242641
tert-butyl N-[1-[2-chloro-6-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]carbamate
CID 102557831
tert-butyl N-[(3R)-1-(1,4-dichloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]carbamate
CID 86627809
tert-butyl N-[(3R)-1-(2,5-dichlorothiophen-3-yl)sulfonylpiperidin-3-yl]carbamate
CID 97007657
tert-butyl N-[(3S)-1-(4-chlorophenyl)sulfonylpyrrolidin-3-yl]carbamate
CID 129375288
tert-butyl N-[(3R)-1-(3-cyanophenyl)sulfonylpiperidin-3-yl]carbamate
CID 170855227
tert-butyl N-[(3S)-1-[2-fluoro-6-(hydroxymethyl)phenyl]pyrrolidin-3-yl]carbamate
CID 174408764

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[(2-chloro-6-fluorophenyl)methylsulfonyl]piperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[(2-chloro-6-fluorophenyl)methylsulfonyl]piperidin-3-yl]carbamate (CID 71632038) is tert-butyl N-[1-[(2-chloro-6-fluorophenyl)methylsulfonyl]piperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[(2-chloro-6-fluorophenyl)methylsulfonyl]piperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[(2-chloro-6-fluorophenyl)methylsulfonyl]piperidin-3-yl]carbamate is CC(C)(C)OC(=O)NC1CCCN(S(=O)(=O)Cc2c(F)cccc2Cl)C1.
What is the InChIKey of tert-butyl N-[1-[(2-chloro-6-fluorophenyl)methylsulfonyl]piperidin-3-yl]carbamate?
The InChIKey is PGWHPHUONNFPFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClFN2O4S/c1-17(2,3)25-16(22)20-12-6-5-9-21(10-12)26(23,24)11-13-14(18)7-4-8-15(13)19/h4,7-8,12H,5-6,9-11H2,1-3H3,(H,20,22).
What are the key properties of tert-butyl N-[1-[(2-chloro-6-fluorophenyl)methylsulfonyl]piperidin-3-yl]carbamate?
tert-butyl N-[1-[(2-chloro-6-fluorophenyl)methylsulfonyl]piperidin-3-yl]carbamate has a molecular weight of 406.91 g/mol, XLogP of 3.30, 4 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-fluorophenyl)methylsulfonyl]piperidin-3-yl]carbamate is sourced from PubChem (CID 71632038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).