2-[(1-methylsulfonylpiperidin-4-yl)methyl]-5,6,7,8-tetrahydrocinnolin-3-one

C15H23N3O3S — CID 126854321

IUPAC2-[(1-methylsulfonylpiperidin-4-yl)methyl]-5,6,7,8-tetrahydrocinnolin-3-one
SMILESCS(=O)(=O)N1CCC(Cn2nc3c(cc2=O)CCCC3)CC1
InChIInChI=1S/C15H23N3O3S/c1-22(20,21)17-8-6-12(7-9-17)11-18-15(19)10-13-4-2-3-5-14(13)16-18/h10,12H,2-9,11H2,1H3
InChIKeyHYVKULYPFQRRGN-UHFFFAOYSA-N
MW325.43 g/mol
LogP0.79
Rot. Bonds3

About 2-[(1-methylsulfonylpiperidin-4-yl)methyl]-5,6,7,8-tetrahydrocinnolin-3-one

2-[(1-methylsulfonylpiperidin-4-yl)methyl]-5,6,7,8-tetrahydrocinnolin-3-one (PubChem CID 126854321) has the molecular formula C15H23N3O3S and a molecular weight of 325.43 g/mol. Its IUPAC name is 2-[(1-methylsulfonylpiperidin-4-yl)methyl]-5,6,7,8-tetrahydrocinnolin-3-one.

Molecular Properties

Compound Name2-[(1-methylsulfonylpiperidin-4-yl)methyl]-5,6,7,8-tetrahydrocinnolin-3-one
PubChem CID126854321
Molecular FormulaC15H23N3O3S
Molecular Weight325.43 g/mol
Exact Mass325.15
IUPAC Name2-[(1-methylsulfonylpiperidin-4-yl)methyl]-5,6,7,8-tetrahydrocinnolin-3-one
SMILESCS(=O)(=O)N1CCC(Cn2nc3c(cc2=O)CCCC3)CC1
InChIInChI=1S/C15H23N3O3S/c1-22(20,21)17-8-6-12(7-9-17)11-18-15(19)10-13-4-2-3-5-14(13)16-18/h10,12H,2-9,11H2,1H3
InChIKeyHYVKULYPFQRRGN-UHFFFAOYSA-N
XLogP0.79
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-methylsulfonylpiperidin-4-yl)methyl]-5,6,7,8-tetrahydrocinnolin-3-one?
The IUPAC name of 2-[(1-methylsulfonylpiperidin-4-yl)methyl]-5,6,7,8-tetrahydrocinnolin-3-one (CID 126854321) is 2-[(1-methylsulfonylpiperidin-4-yl)methyl]-5,6,7,8-tetrahydrocinnolin-3-one.
What is the SMILES notation for 2-[(1-methylsulfonylpiperidin-4-yl)methyl]-5,6,7,8-tetrahydrocinnolin-3-one?
The canonical SMILES for 2-[(1-methylsulfonylpiperidin-4-yl)methyl]-5,6,7,8-tetrahydrocinnolin-3-one is CS(=O)(=O)N1CCC(Cn2nc3c(cc2=O)CCCC3)CC1.
What is the InChIKey of 2-[(1-methylsulfonylpiperidin-4-yl)methyl]-5,6,7,8-tetrahydrocinnolin-3-one?
The InChIKey is HYVKULYPFQRRGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O3S/c1-22(20,21)17-8-6-12(7-9-17)11-18-15(19)10-13-4-2-3-5-14(13)16-18/h10,12H,2-9,11H2,1H3.
What are the key properties of 2-[(1-methylsulfonylpiperidin-4-yl)methyl]-5,6,7,8-tetrahydrocinnolin-3-one?
2-[(1-methylsulfonylpiperidin-4-yl)methyl]-5,6,7,8-tetrahydrocinnolin-3-one has a molecular weight of 325.43 g/mol, XLogP of 0.79, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methylsulfonylpiperidin-4-yl)methyl]-5,6,7,8-tetrahydrocinnolin-3-one is sourced from PubChem (CID 126854321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).