1,2-bis-(4-methylphenyl)sulfonyl-5-naphthalen-2-ylpyrazolidin-3-one

C27H24N2O5S2 — CID 132547966

IUPAC1,2-bis-(4-methylphenyl)sulfonyl-5-naphthalen-2-ylpyrazolidin-3-one
SMILESCc1ccc(S(=O)(=O)N2C(=O)CC(c3ccc4ccccc4c3)N2S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C27H24N2O5S2/c1-19-7-13-24(14-8-19)35(31,32)28-26(23-12-11-21-5-3-4-6-22(21)17-23)18-27(30)29(28)36(33,34)25-15-9-20(2)10-16-25/h3-17,26H,18H2,1-2H3
InChIKeyTVXOBUPIEYDYIP-UHFFFAOYSA-N
MW520.63 g/mol
LogP4.72
Rot. Bonds5

About 1,2-bis-(4-methylphenyl)sulfonyl-5-naphthalen-2-ylpyrazolidin-3-one

1,2-bis-(4-methylphenyl)sulfonyl-5-naphthalen-2-ylpyrazolidin-3-one (PubChem CID 132547966) has the molecular formula C27H24N2O5S2 and a molecular weight of 520.63 g/mol. Its IUPAC name is 1,2-bis-(4-methylphenyl)sulfonyl-5-naphthalen-2-ylpyrazolidin-3-one.

Molecular Properties

Compound Name1,2-bis-(4-methylphenyl)sulfonyl-5-naphthalen-2-ylpyrazolidin-3-one
PubChem CID132547966
Molecular FormulaC27H24N2O5S2
Molecular Weight520.63 g/mol
Exact Mass520.11
IUPAC Name1,2-bis-(4-methylphenyl)sulfonyl-5-naphthalen-2-ylpyrazolidin-3-one
SMILESCc1ccc(S(=O)(=O)N2C(=O)CC(c3ccc4ccccc4c3)N2S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C27H24N2O5S2/c1-19-7-13-24(14-8-19)35(31,32)28-26(23-12-11-21-5-3-4-6-22(21)17-23)18-27(30)29(28)36(33,34)25-15-9-20(2)10-16-25/h3-17,26H,18H2,1-2H3
InChIKeyTVXOBUPIEYDYIP-UHFFFAOYSA-N
XLogP4.72
TPSA91.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.63
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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1-(benzenesulfonyl)-5-(4-methylphenyl)pyrrolidin-3-one
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(3aR,6aS)-2-(4-methylphenyl)sulfonyl-3a-naphthalen-2-ylsulfanyl-3,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-5-one
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(4S)-4-[dimethyl(phenyl)silyl]-1-(4-methylphenyl)sulfonylpiperidin-2-one
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1-(4-methylphenyl)sulfonyl-2-phenyl-2,6-dihydropyridin-3-one
CID 90424128
1-(4-methylphenyl)sulfonylquinolin-2-one
CID 11652332
2-methyl-1-naphthalen-2-ylsulfonyl-4,5-dihydroimidazole
CID 16761146
(2R,3R,4S)-3-methyl-1-(4-methylphenyl)sulfonyl-4-naphthalen-2-yl-2,3,4,9-tetrahydropyrido[2,3-b]indol-2-ol
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Frequently Asked Questions

What is the IUPAC name of 1,2-bis-(4-methylphenyl)sulfonyl-5-naphthalen-2-ylpyrazolidin-3-one?
The IUPAC name of 1,2-bis-(4-methylphenyl)sulfonyl-5-naphthalen-2-ylpyrazolidin-3-one (CID 132547966) is 1,2-bis-(4-methylphenyl)sulfonyl-5-naphthalen-2-ylpyrazolidin-3-one.
What is the SMILES notation for 1,2-bis-(4-methylphenyl)sulfonyl-5-naphthalen-2-ylpyrazolidin-3-one?
The canonical SMILES for 1,2-bis-(4-methylphenyl)sulfonyl-5-naphthalen-2-ylpyrazolidin-3-one is Cc1ccc(S(=O)(=O)N2C(=O)CC(c3ccc4ccccc4c3)N2S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of 1,2-bis-(4-methylphenyl)sulfonyl-5-naphthalen-2-ylpyrazolidin-3-one?
The InChIKey is TVXOBUPIEYDYIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2O5S2/c1-19-7-13-24(14-8-19)35(31,32)28-26(23-12-11-21-5-3-4-6-22(21)17-23)18-27(30)29(28)36(33,34)25-15-9-20(2)10-16-25/h3-17,26H,18H2,1-2H3.
What are the key properties of 1,2-bis-(4-methylphenyl)sulfonyl-5-naphthalen-2-ylpyrazolidin-3-one?
1,2-bis-(4-methylphenyl)sulfonyl-5-naphthalen-2-ylpyrazolidin-3-one has a molecular weight of 520.63 g/mol, XLogP of 4.72, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis-(4-methylphenyl)sulfonyl-5-naphthalen-2-ylpyrazolidin-3-one is sourced from PubChem (CID 132547966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).