1-[4-(benzenesulfonyl)piperidin-1-yl]-3,3-dimethylbutan-1-one

C17H25NO3S — CID 90589120

IUPAC1-[4-(benzenesulfonyl)piperidin-1-yl]-3,3-dimethylbutan-1-one
SMILESCC(C)(C)CC(=O)N1CCC(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C17H25NO3S/c1-17(2,3)13-16(19)18-11-9-15(10-12-18)22(20,21)14-7-5-4-6-8-14/h4-8,15H,9-13H2,1-3H3
InChIKeyZPZOLVOSKYHZFW-UHFFFAOYSA-N
MW323.46 g/mol
LogP2.89
Rot. Bonds3

About 1-[4-(benzenesulfonyl)piperidin-1-yl]-3,3-dimethylbutan-1-one

1-[4-(benzenesulfonyl)piperidin-1-yl]-3,3-dimethylbutan-1-one (PubChem CID 90589120) has the molecular formula C17H25NO3S and a molecular weight of 323.46 g/mol. Its IUPAC name is 1-[4-(benzenesulfonyl)piperidin-1-yl]-3,3-dimethylbutan-1-one.

Molecular Properties

Compound Name1-[4-(benzenesulfonyl)piperidin-1-yl]-3,3-dimethylbutan-1-one
PubChem CID90589120
Molecular FormulaC17H25NO3S
Molecular Weight323.46 g/mol
Exact Mass323.16
IUPAC Name1-[4-(benzenesulfonyl)piperidin-1-yl]-3,3-dimethylbutan-1-one
SMILESCC(C)(C)CC(=O)N1CCC(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C17H25NO3S/c1-17(2,3)13-16(19)18-11-9-15(10-12-18)22(20,21)14-7-5-4-6-8-14/h4-8,15H,9-13H2,1-3H3
InChIKeyZPZOLVOSKYHZFW-UHFFFAOYSA-N
XLogP2.89
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.46
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(benzenesulfonyl)-N-iodopiperidine-1-carboxamide
CID 143541768
N-[3-[4-(benzenesulfonyl)piperidin-1-yl]-3-oxopropyl]-4-tert-butylbenzenesulfonamide
CID 90589242
[4-(benzenesulfonyl)piperidin-1-yl]-cyclopentylmethanone
CID 90589335
[4-(benzenesulfonyl)piperidin-1-yl]-cyclohexylmethanone
CID 90589378
(3R)-3-(benzenesulfonyl)-N-ethylpyrrolidine-1-carboxamide
CID 97414974
[4-(benzenesulfonyl)piperidin-1-yl]-pyridin-4-ylmethanone
CID 90589122
1-[4-(benzenesulfonyl)piperidin-1-yl]-2-(1,2-benzoxazol-3-yl)ethanone
CID 71808758
[3-(benzenesulfonyl)pyrrolidin-1-yl]-(4-butylcyclohexyl)methanone
CID 90584874
1-[3-(benzenesulfonyl)pyrrolidin-1-yl]-2-(2-chlorophenyl)ethanone
CID 71805583
2-amino-1-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-1-yl]ethanone
CID 67479866
1-[4-(4-methoxyphenyl)sulfonylpiperidin-1-yl]-2-(4-phenylphenoxy)ethanone
CID 90591858
3,3-dimethyl-1-(4-phenyl-1,4-diazepan-1-yl)butan-1-one
CID 110873807

Frequently Asked Questions

What is the IUPAC name of 1-[4-(benzenesulfonyl)piperidin-1-yl]-3,3-dimethylbutan-1-one?
The IUPAC name of 1-[4-(benzenesulfonyl)piperidin-1-yl]-3,3-dimethylbutan-1-one (CID 90589120) is 1-[4-(benzenesulfonyl)piperidin-1-yl]-3,3-dimethylbutan-1-one.
What is the SMILES notation for 1-[4-(benzenesulfonyl)piperidin-1-yl]-3,3-dimethylbutan-1-one?
The canonical SMILES for 1-[4-(benzenesulfonyl)piperidin-1-yl]-3,3-dimethylbutan-1-one is CC(C)(C)CC(=O)N1CCC(S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of 1-[4-(benzenesulfonyl)piperidin-1-yl]-3,3-dimethylbutan-1-one?
The InChIKey is ZPZOLVOSKYHZFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3S/c1-17(2,3)13-16(19)18-11-9-15(10-12-18)22(20,21)14-7-5-4-6-8-14/h4-8,15H,9-13H2,1-3H3.
What are the key properties of 1-[4-(benzenesulfonyl)piperidin-1-yl]-3,3-dimethylbutan-1-one?
1-[4-(benzenesulfonyl)piperidin-1-yl]-3,3-dimethylbutan-1-one has a molecular weight of 323.46 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(benzenesulfonyl)piperidin-1-yl]-3,3-dimethylbutan-1-one is sourced from PubChem (CID 90589120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).