1-[7-(benzenesulfonyl)-3,3-dimethyl-4-oxonaphthalen-1-yl]pyridin-2-one

C23H19NO4S — CID 14957729

IUPAC1-[7-(benzenesulfonyl)-3,3-dimethyl-4-oxonaphthalen-1-yl]pyridin-2-one
SMILESCC1(C)C=C(n2ccccc2=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C1=O
InChIInChI=1S/C23H19NO4S/c1-23(2)15-20(24-13-7-6-10-21(24)25)19-14-17(11-12-18(19)22(23)26)29(27,28)16-8-4-3-5-9-16/h3-15H,1-2H3
InChIKeyOHZMIRMBIFBORX-UHFFFAOYSA-N
MW405.48 g/mol
LogP3.79
Rot. Bonds3

About 1-[7-(benzenesulfonyl)-3,3-dimethyl-4-oxonaphthalen-1-yl]pyridin-2-one

1-[7-(benzenesulfonyl)-3,3-dimethyl-4-oxonaphthalen-1-yl]pyridin-2-one (PubChem CID 14957729) has the molecular formula C23H19NO4S and a molecular weight of 405.48 g/mol. Its IUPAC name is 1-[7-(benzenesulfonyl)-3,3-dimethyl-4-oxonaphthalen-1-yl]pyridin-2-one.

Molecular Properties

Compound Name1-[7-(benzenesulfonyl)-3,3-dimethyl-4-oxonaphthalen-1-yl]pyridin-2-one
PubChem CID14957729
Molecular FormulaC23H19NO4S
Molecular Weight405.48 g/mol
Exact Mass405.10
IUPAC Name1-[7-(benzenesulfonyl)-3,3-dimethyl-4-oxonaphthalen-1-yl]pyridin-2-one
SMILESCC1(C)C=C(n2ccccc2=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C1=O
InChIInChI=1S/C23H19NO4S/c1-23(2)15-20(24-13-7-6-10-21(24)25)19-14-17(11-12-18(19)22(23)26)29(27,28)16-8-4-3-5-9-16/h3-15H,1-2H3
InChIKeyOHZMIRMBIFBORX-UHFFFAOYSA-N
XLogP3.79
TPSA73.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[7-(benzenesulfonyl)-3,3-dimethyl-4-oxonaphthalen-1-yl]pyridin-2-one?
The IUPAC name of 1-[7-(benzenesulfonyl)-3,3-dimethyl-4-oxonaphthalen-1-yl]pyridin-2-one (CID 14957729) is 1-[7-(benzenesulfonyl)-3,3-dimethyl-4-oxonaphthalen-1-yl]pyridin-2-one.
What is the SMILES notation for 1-[7-(benzenesulfonyl)-3,3-dimethyl-4-oxonaphthalen-1-yl]pyridin-2-one?
The canonical SMILES for 1-[7-(benzenesulfonyl)-3,3-dimethyl-4-oxonaphthalen-1-yl]pyridin-2-one is CC1(C)C=C(n2ccccc2=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C1=O.
What is the InChIKey of 1-[7-(benzenesulfonyl)-3,3-dimethyl-4-oxonaphthalen-1-yl]pyridin-2-one?
The InChIKey is OHZMIRMBIFBORX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19NO4S/c1-23(2)15-20(24-13-7-6-10-21(24)25)19-14-17(11-12-18(19)22(23)26)29(27,28)16-8-4-3-5-9-16/h3-15H,1-2H3.
What are the key properties of 1-[7-(benzenesulfonyl)-3,3-dimethyl-4-oxonaphthalen-1-yl]pyridin-2-one?
1-[7-(benzenesulfonyl)-3,3-dimethyl-4-oxonaphthalen-1-yl]pyridin-2-one has a molecular weight of 405.48 g/mol, XLogP of 3.79, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(benzenesulfonyl)-3,3-dimethyl-4-oxonaphthalen-1-yl]pyridin-2-one is sourced from PubChem (CID 14957729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).