1-[3-[4-(4-fluorophenyl)piperidin-1-yl]sulfonylazetidin-1-yl]-3,3-dimethylbutan-2-one

C20H29FN2O3S — CID 146373115

IUPAC1-[3-[4-(4-fluorophenyl)piperidin-1-yl]sulfonylazetidin-1-yl]-3,3-dimethylbutan-2-one
SMILESCC(C)(C)C(=O)CN1CC(S(=O)(=O)N2CCC(c3ccc(F)cc3)CC2)C1
InChIInChI=1S/C20H29FN2O3S/c1-20(2,3)19(24)14-22-12-18(13-22)27(25,26)23-10-8-16(9-11-23)15-4-6-17(21)7-5-15/h4-7,16,18H,8-14H2,1-3H3
InChIKeyONTZNBZSIRFPCC-UHFFFAOYSA-N
MW396.53 g/mol
LogP2.63
Rot. Bonds5

About 1-[3-[4-(4-fluorophenyl)piperidin-1-yl]sulfonylazetidin-1-yl]-3,3-dimethylbutan-2-one

1-[3-[4-(4-fluorophenyl)piperidin-1-yl]sulfonylazetidin-1-yl]-3,3-dimethylbutan-2-one (PubChem CID 146373115) has the molecular formula C20H29FN2O3S and a molecular weight of 396.53 g/mol. Its IUPAC name is 1-[3-[4-(4-fluorophenyl)piperidin-1-yl]sulfonylazetidin-1-yl]-3,3-dimethylbutan-2-one.

Molecular Properties

Compound Name1-[3-[4-(4-fluorophenyl)piperidin-1-yl]sulfonylazetidin-1-yl]-3,3-dimethylbutan-2-one
PubChem CID146373115
Molecular FormulaC20H29FN2O3S
Molecular Weight396.53 g/mol
Exact Mass396.19
IUPAC Name1-[3-[4-(4-fluorophenyl)piperidin-1-yl]sulfonylazetidin-1-yl]-3,3-dimethylbutan-2-one
SMILESCC(C)(C)C(=O)CN1CC(S(=O)(=O)N2CCC(c3ccc(F)cc3)CC2)C1
InChIInChI=1S/C20H29FN2O3S/c1-20(2,3)19(24)14-22-12-18(13-22)27(25,26)23-10-8-16(9-11-23)15-4-6-17(21)7-5-15/h4-7,16,18H,8-14H2,1-3H3
InChIKeyONTZNBZSIRFPCC-UHFFFAOYSA-N
XLogP2.63
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.53
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(2-Fluorophenyl)piperidin-1-yl]sulfonylpropan-2-one
CID 23133568
3-[4-Acetyl-4-(4-fluorophenyl)piperidin-1-yl]propane-1-sulfonic acid
CID 58794630
1-[4-(4-Fluorophenyl)piperidin-1-yl]sulfonylpropan-2-one
CID 59794420
1-[4-(4-Fluorophenyl)piperidin-1-yl]sulfonylpropane-1,2-dione
CID 141057855
2-[Di(propan-2-yl)amino]-1-[3-[4-(4-fluorophenyl)piperidin-1-yl]sulfonylazetidin-1-yl]ethanone
CID 146373008
Tert-butyl 3-[4-(4-fluorophenyl)piperidin-1-yl]sulfonylazetidine-1-carboxylate
CID 146373088
2-Tert-butyl-3-[4-(4-fluorophenyl)piperidin-1-yl]sulfonylazetidine-1-carboxylic acid
CID 156184560
3-{3-[2-(4-fluorophenyl)ethyl]-1-piperidinyl}-N,N-dimethyl-1-propanesulfonamide
CID 56903399
3-[(3S)-3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl]-N,N-dimethylpropane-1-sulfonamide
CID 95717164
3-[(3R)-3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl]-N,N-dimethylpropane-1-sulfonamide
CID 95717165
1-[4-[(4-Fluorophenyl)methylsulfonyl]piperazin-1-yl]propan-2-one
CID 110665624
1-{[1-(Butylsulfonyl)-3-(2-fluorobenzyl)-3-azetidinyl]carbonyl}piperidine formate
CID 168466953

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(4-fluorophenyl)piperidin-1-yl]sulfonylazetidin-1-yl]-3,3-dimethylbutan-2-one?
The IUPAC name of 1-[3-[4-(4-fluorophenyl)piperidin-1-yl]sulfonylazetidin-1-yl]-3,3-dimethylbutan-2-one (CID 146373115) is 1-[3-[4-(4-fluorophenyl)piperidin-1-yl]sulfonylazetidin-1-yl]-3,3-dimethylbutan-2-one.
What is the SMILES notation for 1-[3-[4-(4-fluorophenyl)piperidin-1-yl]sulfonylazetidin-1-yl]-3,3-dimethylbutan-2-one?
The canonical SMILES for 1-[3-[4-(4-fluorophenyl)piperidin-1-yl]sulfonylazetidin-1-yl]-3,3-dimethylbutan-2-one is CC(C)(C)C(=O)CN1CC(S(=O)(=O)N2CCC(c3ccc(F)cc3)CC2)C1.
What is the InChIKey of 1-[3-[4-(4-fluorophenyl)piperidin-1-yl]sulfonylazetidin-1-yl]-3,3-dimethylbutan-2-one?
The InChIKey is ONTZNBZSIRFPCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29FN2O3S/c1-20(2,3)19(24)14-22-12-18(13-22)27(25,26)23-10-8-16(9-11-23)15-4-6-17(21)7-5-15/h4-7,16,18H,8-14H2,1-3H3.
What are the key properties of 1-[3-[4-(4-fluorophenyl)piperidin-1-yl]sulfonylazetidin-1-yl]-3,3-dimethylbutan-2-one?
1-[3-[4-(4-fluorophenyl)piperidin-1-yl]sulfonylazetidin-1-yl]-3,3-dimethylbutan-2-one has a molecular weight of 396.53 g/mol, XLogP of 2.63, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(4-fluorophenyl)piperidin-1-yl]sulfonylazetidin-1-yl]-3,3-dimethylbutan-2-one is sourced from PubChem (CID 146373115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).