2-[di(propan-2-yl)amino]-1-[3-[4-(4-fluorophenyl)piperidin-1-yl]sulfonylazetidin-1-yl]ethanone

C22H34FN3O3S — CID 146373008

IUPAC2-[di(propan-2-yl)amino]-1-[3-[4-(4-fluorophenyl)piperidin-1-yl]sulfonylazetidin-1-yl]ethanone
SMILESCC(C)N(CC(=O)N1CC(S(=O)(=O)N2CCC(c3ccc(F)cc3)CC2)C1)C(C)C
InChIInChI=1S/C22H34FN3O3S/c1-16(2)26(17(3)4)15-22(27)24-13-21(14-24)30(28,29)25-11-9-19(10-12-25)18-5-7-20(23)8-6-18/h5-8,16-17,19,21H,9-15H2,1-4H3
InChIKeyHPLJQXAAELRXEK-UHFFFAOYSA-N
MW439.60 g/mol
LogP2.66
Rot. Bonds7

About 2-[di(propan-2-yl)amino]-1-[3-[4-(4-fluorophenyl)piperidin-1-yl]sulfonylazetidin-1-yl]ethanone

2-[di(propan-2-yl)amino]-1-[3-[4-(4-fluorophenyl)piperidin-1-yl]sulfonylazetidin-1-yl]ethanone (PubChem CID 146373008) has the molecular formula C22H34FN3O3S and a molecular weight of 439.60 g/mol. Its IUPAC name is 2-[di(propan-2-yl)amino]-1-[3-[4-(4-fluorophenyl)piperidin-1-yl]sulfonylazetidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[di(propan-2-yl)amino]-1-[3-[4-(4-fluorophenyl)piperidin-1-yl]sulfonylazetidin-1-yl]ethanone
PubChem CID146373008
Molecular FormulaC22H34FN3O3S
Molecular Weight439.60 g/mol
Exact Mass439.23
IUPAC Name2-[di(propan-2-yl)amino]-1-[3-[4-(4-fluorophenyl)piperidin-1-yl]sulfonylazetidin-1-yl]ethanone
SMILESCC(C)N(CC(=O)N1CC(S(=O)(=O)N2CCC(c3ccc(F)cc3)CC2)C1)C(C)C
InChIInChI=1S/C22H34FN3O3S/c1-16(2)26(17(3)4)15-22(27)24-13-21(14-24)30(28,29)25-11-9-19(10-12-25)18-5-7-20(23)8-6-18/h5-8,16-17,19,21H,9-15H2,1-4H3
InChIKeyHPLJQXAAELRXEK-UHFFFAOYSA-N
XLogP2.66
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.60
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-fluorophenyl)methyl]-N-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]methanesulfonamide
CID 6463729
N-[2-(4-Ethyl-piperazin-1-yl)-2-oxo-ethyl]-N-phenethyl-methanesulfonamide
CID 1093324
N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-N-(2-phenylethyl)methanesulfonamide
CID 1090893
N-[2-(4-Methyl-piperidin-1-yl)-2-oxo-ethyl]-N-phenethyl-methanesulfonamide
CID 651497
N-[2-oxo-2-(1-piperidinyl)ethyl]-N-(2-phenylethyl)methanesulfonamide
CID 955961
4-{3-[2-(2-Fluorophenyl)ethyl]-1-piperidinyl}-4-oxo-1-butanesulfonamide
CID 56869161
N-{2-[3-(4-fluorophenyl)azepan-1-yl]-2-oxoethyl}-N-methylmethanesulfonamide
CID 76147206
2-[4-(3,4-difluorophenyl)piperidin-1-yl]-N-methyl-2-oxoethanesulfonamide
CID 84586110
[(2S,4S)-1-(benzylsulfonyl)-4-fluorotetrahydro-1H-pyrrol-2-yl](piperidino)methanone
CID 110875991
(1R,6R,7R)-4-fluoro-7-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]sulfonyl-2-methyl-2-azabicyclo[4.2.0]oct-4-en-3-one
CID 177370892
1-(Cyclopropylmethyl)-4-phenylmethanesulfonyl-1,4-diazaspiro[5.5]undecan-2-one
CID 124078437
N-[(4-Fluorophenyl)methyl]-N-[1-(2-methylpropanoyl)piperidin-4-YL]-2-(N-propylpropane-1-sulfonamido)acetamide
CID 46108761

Frequently Asked Questions

What is the IUPAC name of 2-[di(propan-2-yl)amino]-1-[3-[4-(4-fluorophenyl)piperidin-1-yl]sulfonylazetidin-1-yl]ethanone?
The IUPAC name of 2-[di(propan-2-yl)amino]-1-[3-[4-(4-fluorophenyl)piperidin-1-yl]sulfonylazetidin-1-yl]ethanone (CID 146373008) is 2-[di(propan-2-yl)amino]-1-[3-[4-(4-fluorophenyl)piperidin-1-yl]sulfonylazetidin-1-yl]ethanone.
What is the SMILES notation for 2-[di(propan-2-yl)amino]-1-[3-[4-(4-fluorophenyl)piperidin-1-yl]sulfonylazetidin-1-yl]ethanone?
The canonical SMILES for 2-[di(propan-2-yl)amino]-1-[3-[4-(4-fluorophenyl)piperidin-1-yl]sulfonylazetidin-1-yl]ethanone is CC(C)N(CC(=O)N1CC(S(=O)(=O)N2CCC(c3ccc(F)cc3)CC2)C1)C(C)C.
What is the InChIKey of 2-[di(propan-2-yl)amino]-1-[3-[4-(4-fluorophenyl)piperidin-1-yl]sulfonylazetidin-1-yl]ethanone?
The InChIKey is HPLJQXAAELRXEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34FN3O3S/c1-16(2)26(17(3)4)15-22(27)24-13-21(14-24)30(28,29)25-11-9-19(10-12-25)18-5-7-20(23)8-6-18/h5-8,16-17,19,21H,9-15H2,1-4H3.
What are the key properties of 2-[di(propan-2-yl)amino]-1-[3-[4-(4-fluorophenyl)piperidin-1-yl]sulfonylazetidin-1-yl]ethanone?
2-[di(propan-2-yl)amino]-1-[3-[4-(4-fluorophenyl)piperidin-1-yl]sulfonylazetidin-1-yl]ethanone has a molecular weight of 439.60 g/mol, XLogP of 2.66, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[di(propan-2-yl)amino]-1-[3-[4-(4-fluorophenyl)piperidin-1-yl]sulfonylazetidin-1-yl]ethanone is sourced from PubChem (CID 146373008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).