[4-[2-[4-(3-fluoro-4-sulfamoylphenyl)piperazin-1-yl]ethyl]piperidin-1-yl] 2,2-dimethylpropanoate

C22H35FN4O4S — CID 174545815

IUPAC[4-[2-[4-(3-fluoro-4-sulfamoylphenyl)piperazin-1-yl]ethyl]piperidin-1-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)ON1CCC(CCN2CCN(c3ccc(S(N)(=O)=O)c(F)c3)CC2)CC1
InChIInChI=1S/C22H35FN4O4S/c1-22(2,3)21(28)31-27-10-7-17(8-11-27)6-9-25-12-14-26(15-13-25)18-4-5-20(19(23)16-18)32(24,29)30/h4-5,16-17H,6-15H2,1-3H3,(H2,24,29,30)
InChIKeyGXQUEEJGFKEIBH-UHFFFAOYSA-N
MW470.61 g/mol
LogP2.20
Rot. Bonds6

About [4-[2-[4-(3-fluoro-4-sulfamoylphenyl)piperazin-1-yl]ethyl]piperidin-1-yl] 2,2-dimethylpropanoate

[4-[2-[4-(3-fluoro-4-sulfamoylphenyl)piperazin-1-yl]ethyl]piperidin-1-yl] 2,2-dimethylpropanoate (PubChem CID 174545815) has the molecular formula C22H35FN4O4S and a molecular weight of 470.61 g/mol. Its IUPAC name is [4-[2-[4-(3-fluoro-4-sulfamoylphenyl)piperazin-1-yl]ethyl]piperidin-1-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-[2-[4-(3-fluoro-4-sulfamoylphenyl)piperazin-1-yl]ethyl]piperidin-1-yl] 2,2-dimethylpropanoate
PubChem CID174545815
Molecular FormulaC22H35FN4O4S
Molecular Weight470.61 g/mol
Exact Mass470.24
IUPAC Name[4-[2-[4-(3-fluoro-4-sulfamoylphenyl)piperazin-1-yl]ethyl]piperidin-1-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)ON1CCC(CCN2CCN(c3ccc(S(N)(=O)=O)c(F)c3)CC2)CC1
InChIInChI=1S/C22H35FN4O4S/c1-22(2,3)21(28)31-27-10-7-17(8-11-27)6-9-25-12-14-26(15-13-25)18-4-5-20(19(23)16-18)32(24,29)30/h4-5,16-17H,6-15H2,1-3H3,(H2,24,29,30)
InChIKeyGXQUEEJGFKEIBH-UHFFFAOYSA-N
XLogP2.20
TPSA96.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.61
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[4-[2-[4-(4-methylsulfanylphenyl)-3-oxopiperazin-1-yl]ethyl]piperidin-1-yl] 2,2-dimethylpropanoate
CID 174545814
1-[4-[2-[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]ethyl]piperidin-1-yl]propan-2-one;dihydrochloride
CID 157058108
[4-(4-amino-2,6-difluorophenyl)piperazin-1-yl] 2,2-dimethylpropanoate
CID 174626919
tert-butyl 4-[2-[4-(4-pyrrolidin-1-ylsulfonylphenyl)piperazin-1-yl]ethyl]piperidine-1-carboxylate
CID 15949295
[4-[4-[2-[1-[(2-methylpropan-2-yl)oxy]piperidin-4-yl]ethyl]piperazin-1-yl]phenyl]-pyrrolidin-1-ylmethanone
CID 143388321
4-[2-[4-(6-methylsulfonyl-3-pyridinyl)piperazin-1-yl]ethyl]piperidine-1-carboxylic acid
CID 141165035
4-[4-(3-cyclohexylpropyl)piperazin-1-yl]-2-fluorophenol;hydrochloride
CID 23111414
2-amino-4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]benzenesulfonamide
CID 107213964
[4-[2-fluoro-1-[4-(4-methylsulfonylphenyl)piperazin-1-yl]ethyl]piperidin-1-yl] 2,2-dimethylpropanoate
CID 174545812
tert-butyl 4-[2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]piperidine-1-carboxylate
CID 15947415
2-[4-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethyl]cyclohexyl]-2-methoxyacetamide
CID 90900812
[4-(iodomethyl)piperidin-1-yl] 2,2-dimethylpropanoate
CID 174751295

Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-(3-fluoro-4-sulfamoylphenyl)piperazin-1-yl]ethyl]piperidin-1-yl] 2,2-dimethylpropanoate?
The IUPAC name of [4-[2-[4-(3-fluoro-4-sulfamoylphenyl)piperazin-1-yl]ethyl]piperidin-1-yl] 2,2-dimethylpropanoate (CID 174545815) is [4-[2-[4-(3-fluoro-4-sulfamoylphenyl)piperazin-1-yl]ethyl]piperidin-1-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [4-[2-[4-(3-fluoro-4-sulfamoylphenyl)piperazin-1-yl]ethyl]piperidin-1-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [4-[2-[4-(3-fluoro-4-sulfamoylphenyl)piperazin-1-yl]ethyl]piperidin-1-yl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)ON1CCC(CCN2CCN(c3ccc(S(N)(=O)=O)c(F)c3)CC2)CC1.
What is the InChIKey of [4-[2-[4-(3-fluoro-4-sulfamoylphenyl)piperazin-1-yl]ethyl]piperidin-1-yl] 2,2-dimethylpropanoate?
The InChIKey is GXQUEEJGFKEIBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35FN4O4S/c1-22(2,3)21(28)31-27-10-7-17(8-11-27)6-9-25-12-14-26(15-13-25)18-4-5-20(19(23)16-18)32(24,29)30/h4-5,16-17H,6-15H2,1-3H3,(H2,24,29,30).
What are the key properties of [4-[2-[4-(3-fluoro-4-sulfamoylphenyl)piperazin-1-yl]ethyl]piperidin-1-yl] 2,2-dimethylpropanoate?
[4-[2-[4-(3-fluoro-4-sulfamoylphenyl)piperazin-1-yl]ethyl]piperidin-1-yl] 2,2-dimethylpropanoate has a molecular weight of 470.61 g/mol, XLogP of 2.20, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[4-(3-fluoro-4-sulfamoylphenyl)piperazin-1-yl]ethyl]piperidin-1-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 174545815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).