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

C20H29ClN2O3S — CID 146372966

IUPAC1-[3-[4-(4-chlorophenyl)piperidin-1-yl]sulfonylazetidin-1-yl]-3,3-dimethylbutan-2-one
SMILESCC(C)(C)C(=O)CN1CC(S(=O)(=O)N2CCC(c3ccc(Cl)cc3)CC2)C1
InChIInChI=1S/C20H29ClN2O3S/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
InChIKeyDXAYPAOVQPZAHC-UHFFFAOYSA-N
MW412.98 g/mol
LogP3.15
Rot. Bonds5

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

1-[3-[4-(4-chlorophenyl)piperidin-1-yl]sulfonylazetidin-1-yl]-3,3-dimethylbutan-2-one (PubChem CID 146372966) has the molecular formula C20H29ClN2O3S and a molecular weight of 412.98 g/mol. Its IUPAC name is 1-[3-[4-(4-chlorophenyl)piperidin-1-yl]sulfonylazetidin-1-yl]-3,3-dimethylbutan-2-one.

Molecular Properties

Compound Name1-[3-[4-(4-chlorophenyl)piperidin-1-yl]sulfonylazetidin-1-yl]-3,3-dimethylbutan-2-one
PubChem CID146372966
Molecular FormulaC20H29ClN2O3S
Molecular Weight412.98 g/mol
Exact Mass412.16
IUPAC Name1-[3-[4-(4-chlorophenyl)piperidin-1-yl]sulfonylazetidin-1-yl]-3,3-dimethylbutan-2-one
SMILESCC(C)(C)C(=O)CN1CC(S(=O)(=O)N2CCC(c3ccc(Cl)cc3)CC2)C1
InChIInChI=1S/C20H29ClN2O3S/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
InChIKeyDXAYPAOVQPZAHC-UHFFFAOYSA-N
XLogP3.15
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.98
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-[4-(4-Fluorophenyl)piperidin-1-yl]sulfonylazetidin-1-yl]-3,3-dimethylbutan-2-one
CID 146373115
1-[3-[4-(4-Chlorophenyl)piperidin-1-yl]sulfonylazetidin-1-yl]-2-[1-(trifluoromethyl)cyclopropyl]ethanone
CID 158409478
1-{1-[(4-Chloro-2-fluorobenzyl)sulfonyl]piperidin-3-yl}-3-methylbutan-1-one
CID 132425295
1-Butylsulfonyl-3-[(4-chlorophenyl)methyl]-3-methylpiperidine
CID 18338311
3-[4-Acetyl-4-(4-chlorophenyl)piperidin-1-yl]propane-1-sulfonic acid
CID 59317357
1-[(4-Chlorophenyl)methylsulfonyl]piperidin-4-one
CID 82343372
Tert-butyl 3-[4-(4-chlorophenyl)piperidin-1-yl]sulfonylazetidine-1-carboxylate
CID 146372763
4-[1-[1-(3,3-Dimethyl-2-oxobutyl)azetidin-3-yl]sulfonylpiperidin-4-yl]benzonitrile
CID 146372798
1-[3-[4-(4-Chloro-2-methylphenyl)piperidin-1-yl]sulfonylazetidin-1-yl]-2-[di(propan-2-yl)amino]ethanone
CID 146373213
2-Tert-butyl-3-[4-(4-chlorophenyl)piperidin-1-yl]sulfonylazetidine-1-carboxylic acid
CID 156184526
1-[3-[4-(4-Chlorophenyl)piperidin-1-yl]sulfonylazetidin-1-yl]-3,3-dimethylbutan-1-one
CID 161738494
1-[3-(4-Chlorophenyl)piperidin-1-yl]-3-(1-methylsulfonylazetidin-3-yl)prop-2-yn-1-one
CID 172112502

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(4-chlorophenyl)piperidin-1-yl]sulfonylazetidin-1-yl]-3,3-dimethylbutan-2-one?
The IUPAC name of 1-[3-[4-(4-chlorophenyl)piperidin-1-yl]sulfonylazetidin-1-yl]-3,3-dimethylbutan-2-one (CID 146372966) is 1-[3-[4-(4-chlorophenyl)piperidin-1-yl]sulfonylazetidin-1-yl]-3,3-dimethylbutan-2-one.
What is the SMILES notation for 1-[3-[4-(4-chlorophenyl)piperidin-1-yl]sulfonylazetidin-1-yl]-3,3-dimethylbutan-2-one?
The canonical SMILES for 1-[3-[4-(4-chlorophenyl)piperidin-1-yl]sulfonylazetidin-1-yl]-3,3-dimethylbutan-2-one is CC(C)(C)C(=O)CN1CC(S(=O)(=O)N2CCC(c3ccc(Cl)cc3)CC2)C1.
What is the InChIKey of 1-[3-[4-(4-chlorophenyl)piperidin-1-yl]sulfonylazetidin-1-yl]-3,3-dimethylbutan-2-one?
The InChIKey is DXAYPAOVQPZAHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29ClN2O3S/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-chlorophenyl)piperidin-1-yl]sulfonylazetidin-1-yl]-3,3-dimethylbutan-2-one?
1-[3-[4-(4-chlorophenyl)piperidin-1-yl]sulfonylazetidin-1-yl]-3,3-dimethylbutan-2-one has a molecular weight of 412.98 g/mol, XLogP of 3.15, 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-chlorophenyl)piperidin-1-yl]sulfonylazetidin-1-yl]-3,3-dimethylbutan-2-one is sourced from PubChem (CID 146372966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).