1-(3,4-dimethyl-5-piperidin-1-ylsulfonylphenyl)-3,3-dimethylpentan-2-one

C20H31NO3S — CID 53324935

IUPAC1-(3,4-dimethyl-5-piperidin-1-ylsulfonylphenyl)-3,3-dimethylpentan-2-one
SMILESCCC(C)(C)C(=O)Cc1cc(C)c(C)c(S(=O)(=O)N2CCCCC2)c1
InChIInChI=1S/C20H31NO3S/c1-6-20(4,5)19(22)14-17-12-15(2)16(3)18(13-17)25(23,24)21-10-8-7-9-11-21/h12-13H,6-11,14H2,1-5H3
InChIKeyDJFGGOIKKWZUON-UHFFFAOYSA-N
MW365.54 g/mol
LogP4.03
Rot. Bonds6

About 1-(3,4-dimethyl-5-piperidin-1-ylsulfonylphenyl)-3,3-dimethylpentan-2-one

1-(3,4-dimethyl-5-piperidin-1-ylsulfonylphenyl)-3,3-dimethylpentan-2-one (PubChem CID 53324935) has the molecular formula C20H31NO3S and a molecular weight of 365.54 g/mol. Its IUPAC name is 1-(3,4-dimethyl-5-piperidin-1-ylsulfonylphenyl)-3,3-dimethylpentan-2-one.

Molecular Properties

Compound Name1-(3,4-dimethyl-5-piperidin-1-ylsulfonylphenyl)-3,3-dimethylpentan-2-one
PubChem CID53324935
Molecular FormulaC20H31NO3S
Molecular Weight365.54 g/mol
Exact Mass365.20
IUPAC Name1-(3,4-dimethyl-5-piperidin-1-ylsulfonylphenyl)-3,3-dimethylpentan-2-one
SMILESCCC(C)(C)C(=O)Cc1cc(C)c(C)c(S(=O)(=O)N2CCCCC2)c1
InChIInChI=1S/C20H31NO3S/c1-6-20(4,5)19(22)14-17-12-15(2)16(3)18(13-17)25(23,24)21-10-8-7-9-11-21/h12-13H,6-11,14H2,1-5H3
InChIKeyDJFGGOIKKWZUON-UHFFFAOYSA-N
XLogP4.03
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.54
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethyl-5-piperidin-1-ylsulfonylphenyl)-3,3-dimethylpentan-2-one?
The IUPAC name of 1-(3,4-dimethyl-5-piperidin-1-ylsulfonylphenyl)-3,3-dimethylpentan-2-one (CID 53324935) is 1-(3,4-dimethyl-5-piperidin-1-ylsulfonylphenyl)-3,3-dimethylpentan-2-one.
What is the SMILES notation for 1-(3,4-dimethyl-5-piperidin-1-ylsulfonylphenyl)-3,3-dimethylpentan-2-one?
The canonical SMILES for 1-(3,4-dimethyl-5-piperidin-1-ylsulfonylphenyl)-3,3-dimethylpentan-2-one is CCC(C)(C)C(=O)Cc1cc(C)c(C)c(S(=O)(=O)N2CCCCC2)c1.
What is the InChIKey of 1-(3,4-dimethyl-5-piperidin-1-ylsulfonylphenyl)-3,3-dimethylpentan-2-one?
The InChIKey is DJFGGOIKKWZUON-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NO3S/c1-6-20(4,5)19(22)14-17-12-15(2)16(3)18(13-17)25(23,24)21-10-8-7-9-11-21/h12-13H,6-11,14H2,1-5H3.
What are the key properties of 1-(3,4-dimethyl-5-piperidin-1-ylsulfonylphenyl)-3,3-dimethylpentan-2-one?
1-(3,4-dimethyl-5-piperidin-1-ylsulfonylphenyl)-3,3-dimethylpentan-2-one has a molecular weight of 365.54 g/mol, XLogP of 4.03, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethyl-5-piperidin-1-ylsulfonylphenyl)-3,3-dimethylpentan-2-one is sourced from PubChem (CID 53324935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).