1-[4-[4-(difluoromethylsulfonyl)anilino]piperidin-1-yl]-3-methylbutan-1-one

C17H24F2N2O3S — CID 133305587

IUPAC1-[4-[4-(difluoromethylsulfonyl)anilino]piperidin-1-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)N1CCC(Nc2ccc(S(=O)(=O)C(F)F)cc2)CC1
InChIInChI=1S/C17H24F2N2O3S/c1-12(2)11-16(22)21-9-7-14(8-10-21)20-13-3-5-15(6-4-13)25(23,24)17(18)19/h3-6,12,14,17,20H,7-11H2,1-2H3
InChIKeyUTEQMOUINXQACL-UHFFFAOYSA-N
MW374.45 g/mol
LogP3.13
Rot. Bonds6

About 1-[4-[4-(difluoromethylsulfonyl)anilino]piperidin-1-yl]-3-methylbutan-1-one

1-[4-[4-(difluoromethylsulfonyl)anilino]piperidin-1-yl]-3-methylbutan-1-one (PubChem CID 133305587) has the molecular formula C17H24F2N2O3S and a molecular weight of 374.45 g/mol. Its IUPAC name is 1-[4-[4-(difluoromethylsulfonyl)anilino]piperidin-1-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[4-[4-(difluoromethylsulfonyl)anilino]piperidin-1-yl]-3-methylbutan-1-one
PubChem CID133305587
Molecular FormulaC17H24F2N2O3S
Molecular Weight374.45 g/mol
Exact Mass374.15
IUPAC Name1-[4-[4-(difluoromethylsulfonyl)anilino]piperidin-1-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)N1CCC(Nc2ccc(S(=O)(=O)C(F)F)cc2)CC1
InChIInChI=1S/C17H24F2N2O3S/c1-12(2)11-16(22)21-9-7-14(8-10-21)20-13-3-5-15(6-4-13)25(23,24)17(18)19/h3-6,12,14,17,20H,7-11H2,1-2H3
InChIKeyUTEQMOUINXQACL-UHFFFAOYSA-N
XLogP3.13
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.45
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-cyclopropyl-N-[4-(difluoromethylsulfonyl)phenyl]piperidin-4-amine
CID 47046027
2-[4-(difluoromethylsulfonyl)phenyl]-1-[4-(methylamino)piperidin-1-yl]ethanone;hydrochloride
CID 119561309
4-(difluoromethylsulfonyl)-N-(4-methylcyclohexyl)aniline
CID 43455320
N-(4-chlorocyclohexyl)-4-(difluoromethylsulfonyl)aniline
CID 65027258
1-[4-(3-chloroanilino)piperidin-1-yl]-3-methylbutan-1-one
CID 5030515
1-[4-(cyclopropylmethylamino)piperidin-1-yl]-3-(4-fluorophenyl)sulfonylbutan-1-one
CID 119622399
2,5-difluoro-N-[1-(3-methylbutanoyl)piperidin-4-yl]benzenesulfonamide
CID 52767566
1-[1-(3-methylbutanoyl)piperidin-4-yl]-3-phenylurea
CID 110638001
6-[[1-(3-methylbutanoyl)piperidin-4-yl]amino]pyridine-2-carboxylic acid
CID 122053315
1-[[4-(difluoromethylsulfonyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122074333
N-[4-(difluoromethylsulfonyl)phenyl]-2,2-dimethyl-1,3-dioxan-5-amine
CID 104577336
[4-(difluoromethylsulfonyl)phenyl]-(4-methylpiperidin-1-yl)methanone
CID 78768168

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(difluoromethylsulfonyl)anilino]piperidin-1-yl]-3-methylbutan-1-one?
The IUPAC name of 1-[4-[4-(difluoromethylsulfonyl)anilino]piperidin-1-yl]-3-methylbutan-1-one (CID 133305587) is 1-[4-[4-(difluoromethylsulfonyl)anilino]piperidin-1-yl]-3-methylbutan-1-one.
What is the SMILES notation for 1-[4-[4-(difluoromethylsulfonyl)anilino]piperidin-1-yl]-3-methylbutan-1-one?
The canonical SMILES for 1-[4-[4-(difluoromethylsulfonyl)anilino]piperidin-1-yl]-3-methylbutan-1-one is CC(C)CC(=O)N1CCC(Nc2ccc(S(=O)(=O)C(F)F)cc2)CC1.
What is the InChIKey of 1-[4-[4-(difluoromethylsulfonyl)anilino]piperidin-1-yl]-3-methylbutan-1-one?
The InChIKey is UTEQMOUINXQACL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F2N2O3S/c1-12(2)11-16(22)21-9-7-14(8-10-21)20-13-3-5-15(6-4-13)25(23,24)17(18)19/h3-6,12,14,17,20H,7-11H2,1-2H3.
What are the key properties of 1-[4-[4-(difluoromethylsulfonyl)anilino]piperidin-1-yl]-3-methylbutan-1-one?
1-[4-[4-(difluoromethylsulfonyl)anilino]piperidin-1-yl]-3-methylbutan-1-one has a molecular weight of 374.45 g/mol, XLogP of 3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(difluoromethylsulfonyl)anilino]piperidin-1-yl]-3-methylbutan-1-one is sourced from PubChem (CID 133305587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).