1-(4-methylphenyl)sulfonyl-4-[(4-phenylpiperazin-1-yl)methyl]-2,6-dihydropyridin-3-one

C23H27N3O3S — CID 91419991

IUPAC1-(4-methylphenyl)sulfonyl-4-[(4-phenylpiperazin-1-yl)methyl]-2,6-dihydropyridin-3-one
SMILESCc1ccc(S(=O)(=O)N2CC=C(CN3CCN(c4ccccc4)CC3)C(=O)C2)cc1
InChIInChI=1S/C23H27N3O3S/c1-19-7-9-22(10-8-19)30(28,29)26-12-11-20(23(27)18-26)17-24-13-15-25(16-14-24)21-5-3-2-4-6-21/h2-11H,12-18H2,1H3
InChIKeyGVIUGNLZNPHJPK-UHFFFAOYSA-N
MW425.55 g/mol
LogP2.32
Rot. Bonds5

About 1-(4-methylphenyl)sulfonyl-4-[(4-phenylpiperazin-1-yl)methyl]-2,6-dihydropyridin-3-one

1-(4-methylphenyl)sulfonyl-4-[(4-phenylpiperazin-1-yl)methyl]-2,6-dihydropyridin-3-one (PubChem CID 91419991) has the molecular formula C23H27N3O3S and a molecular weight of 425.55 g/mol. Its IUPAC name is 1-(4-methylphenyl)sulfonyl-4-[(4-phenylpiperazin-1-yl)methyl]-2,6-dihydropyridin-3-one.

Molecular Properties

Compound Name1-(4-methylphenyl)sulfonyl-4-[(4-phenylpiperazin-1-yl)methyl]-2,6-dihydropyridin-3-one
PubChem CID91419991
Molecular FormulaC23H27N3O3S
Molecular Weight425.55 g/mol
Exact Mass425.18
IUPAC Name1-(4-methylphenyl)sulfonyl-4-[(4-phenylpiperazin-1-yl)methyl]-2,6-dihydropyridin-3-one
SMILESCc1ccc(S(=O)(=O)N2CC=C(CN3CCN(c4ccccc4)CC3)C(=O)C2)cc1
InChIInChI=1S/C23H27N3O3S/c1-19-7-9-22(10-8-19)30(28,29)26-12-11-20(23(27)18-26)17-24-13-15-25(16-14-24)21-5-3-2-4-6-21/h2-11H,12-18H2,1H3
InChIKeyGVIUGNLZNPHJPK-UHFFFAOYSA-N
XLogP2.32
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.55
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)sulfonyl-4-[(4-phenylpiperazin-1-yl)methyl]-2,6-dihydropyridin-3-one?
The IUPAC name of 1-(4-methylphenyl)sulfonyl-4-[(4-phenylpiperazin-1-yl)methyl]-2,6-dihydropyridin-3-one (CID 91419991) is 1-(4-methylphenyl)sulfonyl-4-[(4-phenylpiperazin-1-yl)methyl]-2,6-dihydropyridin-3-one.
What is the SMILES notation for 1-(4-methylphenyl)sulfonyl-4-[(4-phenylpiperazin-1-yl)methyl]-2,6-dihydropyridin-3-one?
The canonical SMILES for 1-(4-methylphenyl)sulfonyl-4-[(4-phenylpiperazin-1-yl)methyl]-2,6-dihydropyridin-3-one is Cc1ccc(S(=O)(=O)N2CC=C(CN3CCN(c4ccccc4)CC3)C(=O)C2)cc1.
What is the InChIKey of 1-(4-methylphenyl)sulfonyl-4-[(4-phenylpiperazin-1-yl)methyl]-2,6-dihydropyridin-3-one?
The InChIKey is GVIUGNLZNPHJPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3S/c1-19-7-9-22(10-8-19)30(28,29)26-12-11-20(23(27)18-26)17-24-13-15-25(16-14-24)21-5-3-2-4-6-21/h2-11H,12-18H2,1H3.
What are the key properties of 1-(4-methylphenyl)sulfonyl-4-[(4-phenylpiperazin-1-yl)methyl]-2,6-dihydropyridin-3-one?
1-(4-methylphenyl)sulfonyl-4-[(4-phenylpiperazin-1-yl)methyl]-2,6-dihydropyridin-3-one has a molecular weight of 425.55 g/mol, XLogP of 2.32, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)sulfonyl-4-[(4-phenylpiperazin-1-yl)methyl]-2,6-dihydropyridin-3-one is sourced from PubChem (CID 91419991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).