tert-butyl N-[1-[1-(4-fluorophenyl)sulfonylpiperidine-4-carbonyl]piperidin-4-yl]carbamate

C22H32FN3O5S — CID 55868607

IUPACtert-butyl N-[1-[1-(4-fluorophenyl)sulfonylpiperidine-4-carbonyl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(C(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)CC1
InChIInChI=1S/C22H32FN3O5S/c1-22(2,3)31-21(28)24-18-10-12-25(13-11-18)20(27)16-8-14-26(15-9-16)32(29,30)19-6-4-17(23)5-7-19/h4-7,16,18H,8-15H2,1-3H3,(H,24,28)
InChIKeyKTCXGTNVZPKLDB-UHFFFAOYSA-N
MW469.58 g/mol
LogP2.74
Rot. Bonds4

About tert-butyl N-[1-[1-(4-fluorophenyl)sulfonylpiperidine-4-carbonyl]piperidin-4-yl]carbamate

tert-butyl N-[1-[1-(4-fluorophenyl)sulfonylpiperidine-4-carbonyl]piperidin-4-yl]carbamate (PubChem CID 55868607) has the molecular formula C22H32FN3O5S and a molecular weight of 469.58 g/mol. Its IUPAC name is tert-butyl N-[1-[1-(4-fluorophenyl)sulfonylpiperidine-4-carbonyl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[1-(4-fluorophenyl)sulfonylpiperidine-4-carbonyl]piperidin-4-yl]carbamate
PubChem CID55868607
Molecular FormulaC22H32FN3O5S
Molecular Weight469.58 g/mol
Exact Mass469.20
IUPAC Nametert-butyl N-[1-[1-(4-fluorophenyl)sulfonylpiperidine-4-carbonyl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(C(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)CC1
InChIInChI=1S/C22H32FN3O5S/c1-22(2,3)31-21(28)24-18-10-12-25(13-11-18)20(27)16-8-14-26(15-9-16)32(29,30)19-6-4-17(23)5-7-19/h4-7,16,18H,8-15H2,1-3H3,(H,24,28)
InChIKeyKTCXGTNVZPKLDB-UHFFFAOYSA-N
XLogP2.74
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.58
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[1-(4-hydroxyphenyl)sulfonylpiperidin-4-yl]carbamate
CID 167214287
tert-butyl N-[1-(benzenesulfonyl)piperidin-4-yl]carbamate
CID 46318295
tert-butyl N-[1-[4-(methylamino)phenyl]sulfonylpiperidin-4-yl]carbamate
CID 71060136
2-fluoro-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]sulfonylbenzoic acid
CID 71060123
tert-butyl N-[4-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carbonyl]cyclohexyl]carbamate
CID 22627937
ethyl 4-[1-(4-fluorophenyl)sulfonylpiperidine-4-carbonyl]piperazine-1-carboxylate
CID 2921895
tert-butyl N-[(3S)-1-(4-chlorophenyl)sulfonylpyrrolidin-3-yl]carbamate
CID 129375288
tert-butyl N-[1-(2-fluoro-5-morpholin-4-ylsulfonylbenzoyl)piperidin-4-yl]carbamate
CID 55973425
tert-butyl N-[1-[3-bromo-4-(difluoromethyl)phenyl]sulfonylpiperidin-4-yl]carbamate
CID 177048691
tert-butyl N-[1-(3-bromophenyl)sulfonylpiperidin-4-yl]carbamate
CID 164556892
tert-butyl N-[1-(3-morpholin-4-ylsulfonylphenyl)sulfonylpiperidin-4-yl]carbamate
CID 45106440
tert-butyl 4-[1-(2,5-difluorophenyl)sulfonylpiperidine-4-carbonyl]piperazine-1-carboxylate
CID 46511637

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[1-(4-fluorophenyl)sulfonylpiperidine-4-carbonyl]piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[1-(4-fluorophenyl)sulfonylpiperidine-4-carbonyl]piperidin-4-yl]carbamate (CID 55868607) is tert-butyl N-[1-[1-(4-fluorophenyl)sulfonylpiperidine-4-carbonyl]piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[1-(4-fluorophenyl)sulfonylpiperidine-4-carbonyl]piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[1-(4-fluorophenyl)sulfonylpiperidine-4-carbonyl]piperidin-4-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(C(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)CC1.
What is the InChIKey of tert-butyl N-[1-[1-(4-fluorophenyl)sulfonylpiperidine-4-carbonyl]piperidin-4-yl]carbamate?
The InChIKey is KTCXGTNVZPKLDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32FN3O5S/c1-22(2,3)31-21(28)24-18-10-12-25(13-11-18)20(27)16-8-14-26(15-9-16)32(29,30)19-6-4-17(23)5-7-19/h4-7,16,18H,8-15H2,1-3H3,(H,24,28).
What are the key properties of tert-butyl N-[1-[1-(4-fluorophenyl)sulfonylpiperidine-4-carbonyl]piperidin-4-yl]carbamate?
tert-butyl N-[1-[1-(4-fluorophenyl)sulfonylpiperidine-4-carbonyl]piperidin-4-yl]carbamate has a molecular weight of 469.58 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[1-(4-fluorophenyl)sulfonylpiperidine-4-carbonyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 55868607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).