tert-butyl 4-[1-(2,5-difluorophenyl)sulfonylpiperidine-4-carbonyl]piperazine-1-carboxylate

C21H29F2N3O5S — CID 46511637

IUPACtert-butyl 4-[1-(2,5-difluorophenyl)sulfonylpiperidine-4-carbonyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)C2CCN(S(=O)(=O)c3cc(F)ccc3F)CC2)CC1
InChIInChI=1S/C21H29F2N3O5S/c1-21(2,3)31-20(28)25-12-10-24(11-13-25)19(27)15-6-8-26(9-7-15)32(29,30)18-14-16(22)4-5-17(18)23/h4-5,14-15H,6-13H2,1-3H3
InChIKeyIBLGSFRFZZDILH-UHFFFAOYSA-N
MW473.54 g/mol
LogP2.44
Rot. Bonds3

About tert-butyl 4-[1-(2,5-difluorophenyl)sulfonylpiperidine-4-carbonyl]piperazine-1-carboxylate

tert-butyl 4-[1-(2,5-difluorophenyl)sulfonylpiperidine-4-carbonyl]piperazine-1-carboxylate (PubChem CID 46511637) has the molecular formula C21H29F2N3O5S and a molecular weight of 473.54 g/mol. Its IUPAC name is tert-butyl 4-[1-(2,5-difluorophenyl)sulfonylpiperidine-4-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-(2,5-difluorophenyl)sulfonylpiperidine-4-carbonyl]piperazine-1-carboxylate
PubChem CID46511637
Molecular FormulaC21H29F2N3O5S
Molecular Weight473.54 g/mol
Exact Mass473.18
IUPAC Nametert-butyl 4-[1-(2,5-difluorophenyl)sulfonylpiperidine-4-carbonyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)C2CCN(S(=O)(=O)c3cc(F)ccc3F)CC2)CC1
InChIInChI=1S/C21H29F2N3O5S/c1-21(2,3)31-20(28)25-12-10-24(11-13-25)19(27)15-6-8-26(9-7-15)32(29,30)18-14-16(22)4-5-17(18)23/h4-5,14-15H,6-13H2,1-3H3
InChIKeyIBLGSFRFZZDILH-UHFFFAOYSA-N
XLogP2.44
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.54
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

cyclohexyl-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 9370793
4-fluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]sulfonylbenzoic acid
CID 45328397
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate
CID 55460078
[(1R)-cyclohex-3-en-1-yl]-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 40818302
(3-aminopiperidin-1-yl)-[1-(2,5-difluorophenyl)sulfonylpiperidin-4-yl]methanone;hydrochloride
CID 119381535
ethyl 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate
CID 78797808
tert-butyl 4-[(4-fluoro-3-piperidin-1-ylsulfonylbenzoyl)amino]piperidine-1-carboxylate
CID 55984768
cyclobutyl-[4-(5-fluoro-2-methoxyphenyl)sulfonylpiperazin-1-yl]methanone
CID 110818774
1-(2,5-difluorophenyl)sulfonyl-N-[4-(methylcarbamoylamino)phenyl]piperidine-4-carboxamide
CID 55521485
[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-[2-(trifluoromethyl)cyclohexyl]methanone
CID 55790018
ethyl 4-[1-(4-fluorophenyl)sulfonylpiperidine-4-carbonyl]piperazine-1-carboxylate
CID 2921895
tert-butyl N-[1-[1-(4-fluorophenyl)sulfonylpiperidine-4-carbonyl]piperidin-4-yl]carbamate
CID 55868607

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-(2,5-difluorophenyl)sulfonylpiperidine-4-carbonyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-(2,5-difluorophenyl)sulfonylpiperidine-4-carbonyl]piperazine-1-carboxylate (CID 46511637) is tert-butyl 4-[1-(2,5-difluorophenyl)sulfonylpiperidine-4-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-(2,5-difluorophenyl)sulfonylpiperidine-4-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-(2,5-difluorophenyl)sulfonylpiperidine-4-carbonyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)C2CCN(S(=O)(=O)c3cc(F)ccc3F)CC2)CC1.
What is the InChIKey of tert-butyl 4-[1-(2,5-difluorophenyl)sulfonylpiperidine-4-carbonyl]piperazine-1-carboxylate?
The InChIKey is IBLGSFRFZZDILH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29F2N3O5S/c1-21(2,3)31-20(28)25-12-10-24(11-13-25)19(27)15-6-8-26(9-7-15)32(29,30)18-14-16(22)4-5-17(18)23/h4-5,14-15H,6-13H2,1-3H3.
What are the key properties of tert-butyl 4-[1-(2,5-difluorophenyl)sulfonylpiperidine-4-carbonyl]piperazine-1-carboxylate?
tert-butyl 4-[1-(2,5-difluorophenyl)sulfonylpiperidine-4-carbonyl]piperazine-1-carboxylate has a molecular weight of 473.54 g/mol, XLogP of 2.44, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-(2,5-difluorophenyl)sulfonylpiperidine-4-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 46511637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).