tert-butyl N-[1-[3-(2,2-difluoro-1-hydroxyethyl)phenyl]sulfonylpiperidin-4-yl]carbamate

C18H26F2N2O5S — CID 170639448

IUPACtert-butyl N-[1-[3-(2,2-difluoro-1-hydroxyethyl)phenyl]sulfonylpiperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(S(=O)(=O)c2cccc(C(O)C(F)F)c2)CC1
InChIInChI=1S/C18H26F2N2O5S/c1-18(2,3)27-17(24)21-13-7-9-22(10-8-13)28(25,26)14-6-4-5-12(11-14)15(23)16(19)20/h4-6,11,13,15-16,23H,7-10H2,1-3H3,(H,21,24)
InChIKeyYKPGQXJTWPQAPF-UHFFFAOYSA-N
MW420.48 g/mol
LogP2.66
Rot. Bonds5

About tert-butyl N-[1-[3-(2,2-difluoro-1-hydroxyethyl)phenyl]sulfonylpiperidin-4-yl]carbamate

tert-butyl N-[1-[3-(2,2-difluoro-1-hydroxyethyl)phenyl]sulfonylpiperidin-4-yl]carbamate (PubChem CID 170639448) has the molecular formula C18H26F2N2O5S and a molecular weight of 420.48 g/mol. Its IUPAC name is tert-butyl N-[1-[3-(2,2-difluoro-1-hydroxyethyl)phenyl]sulfonylpiperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[3-(2,2-difluoro-1-hydroxyethyl)phenyl]sulfonylpiperidin-4-yl]carbamate
PubChem CID170639448
Molecular FormulaC18H26F2N2O5S
Molecular Weight420.48 g/mol
Exact Mass420.15
IUPAC Nametert-butyl N-[1-[3-(2,2-difluoro-1-hydroxyethyl)phenyl]sulfonylpiperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(S(=O)(=O)c2cccc(C(O)C(F)F)c2)CC1
InChIInChI=1S/C18H26F2N2O5S/c1-18(2,3)27-17(24)21-13-7-9-22(10-8-13)28(25,26)14-6-4-5-12(11-14)15(23)16(19)20/h4-6,11,13,15-16,23H,7-10H2,1-3H3,(H,21,24)
InChIKeyYKPGQXJTWPQAPF-UHFFFAOYSA-N
XLogP2.66
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.48
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[1-(3-bromophenyl)sulfonylpiperidin-4-yl]carbamate
CID 164556892
tert-butyl N-[1-(benzenesulfonyl)piperidin-4-yl]carbamate
CID 46318295
tert-butyl N-[1-(3-morpholin-4-ylsulfonylphenyl)sulfonylpiperidin-4-yl]carbamate
CID 45106440
tert-butyl N-[1-(4-hydroxyphenyl)sulfonylpiperidin-4-yl]carbamate
CID 167214287
tert-butyl N-[1-[3-bromo-4-(difluoromethyl)phenyl]sulfonylpiperidin-4-yl]carbamate
CID 177048691
2-fluoro-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]sulfonylbenzoic acid
CID 71060123
tert-butyl N-[1-[4-(methylamino)phenyl]sulfonylpiperidin-4-yl]carbamate
CID 71060136
tert-butyl N-[1-[1-(4-fluorophenyl)sulfonylpiperidine-4-carbonyl]piperidin-4-yl]carbamate
CID 55868607
tert-butyl N-[1-(2-cyanophenyl)sulfonylpiperidin-4-yl]carbamate
CID 55736897
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-[1-(2-fluoro-5-morpholin-4-ylsulfonylbenzoyl)piperidin-4-yl]carbamate
CID 55973425

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[3-(2,2-difluoro-1-hydroxyethyl)phenyl]sulfonylpiperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[3-(2,2-difluoro-1-hydroxyethyl)phenyl]sulfonylpiperidin-4-yl]carbamate (CID 170639448) is tert-butyl N-[1-[3-(2,2-difluoro-1-hydroxyethyl)phenyl]sulfonylpiperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[3-(2,2-difluoro-1-hydroxyethyl)phenyl]sulfonylpiperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[3-(2,2-difluoro-1-hydroxyethyl)phenyl]sulfonylpiperidin-4-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(S(=O)(=O)c2cccc(C(O)C(F)F)c2)CC1.
What is the InChIKey of tert-butyl N-[1-[3-(2,2-difluoro-1-hydroxyethyl)phenyl]sulfonylpiperidin-4-yl]carbamate?
The InChIKey is YKPGQXJTWPQAPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F2N2O5S/c1-18(2,3)27-17(24)21-13-7-9-22(10-8-13)28(25,26)14-6-4-5-12(11-14)15(23)16(19)20/h4-6,11,13,15-16,23H,7-10H2,1-3H3,(H,21,24).
What are the key properties of tert-butyl N-[1-[3-(2,2-difluoro-1-hydroxyethyl)phenyl]sulfonylpiperidin-4-yl]carbamate?
tert-butyl N-[1-[3-(2,2-difluoro-1-hydroxyethyl)phenyl]sulfonylpiperidin-4-yl]carbamate has a molecular weight of 420.48 g/mol, XLogP of 2.66, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[3-(2,2-difluoro-1-hydroxyethyl)phenyl]sulfonylpiperidin-4-yl]carbamate is sourced from PubChem (CID 170639448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).