3-methyl-2-(4-methylphenyl)sulfonyl-1-phenyl-6,7-dihydropyrano[3,4-c]pyrrol-4-one

C21H19NO4S — CID 132595345

IUPAC3-methyl-2-(4-methylphenyl)sulfonyl-1-phenyl-6,7-dihydropyrano[3,4-c]pyrrol-4-one
SMILESCc1ccc(S(=O)(=O)n2c(C)c3c(c2-c2ccccc2)CCOC3=O)cc1
InChIInChI=1S/C21H19NO4S/c1-14-8-10-17(11-9-14)27(24,25)22-15(2)19-18(12-13-26-21(19)23)20(22)16-6-4-3-5-7-16/h3-11H,12-13H2,1-2H3
InChIKeyQNSJTWOZTCGXDS-UHFFFAOYSA-N
MW381.45 g/mol
LogP3.72
Rot. Bonds3

About 3-methyl-2-(4-methylphenyl)sulfonyl-1-phenyl-6,7-dihydropyrano[3,4-c]pyrrol-4-one

3-methyl-2-(4-methylphenyl)sulfonyl-1-phenyl-6,7-dihydropyrano[3,4-c]pyrrol-4-one (PubChem CID 132595345) has the molecular formula C21H19NO4S and a molecular weight of 381.45 g/mol. Its IUPAC name is 3-methyl-2-(4-methylphenyl)sulfonyl-1-phenyl-6,7-dihydropyrano[3,4-c]pyrrol-4-one.

Molecular Properties

Compound Name3-methyl-2-(4-methylphenyl)sulfonyl-1-phenyl-6,7-dihydropyrano[3,4-c]pyrrol-4-one
PubChem CID132595345
Molecular FormulaC21H19NO4S
Molecular Weight381.45 g/mol
Exact Mass381.10
IUPAC Name3-methyl-2-(4-methylphenyl)sulfonyl-1-phenyl-6,7-dihydropyrano[3,4-c]pyrrol-4-one
SMILESCc1ccc(S(=O)(=O)n2c(C)c3c(c2-c2ccccc2)CCOC3=O)cc1
InChIInChI=1S/C21H19NO4S/c1-14-8-10-17(11-9-14)27(24,25)22-15(2)19-18(12-13-26-21(19)23)20(22)16-6-4-3-5-7-16/h3-11H,12-13H2,1-2H3
InChIKeyQNSJTWOZTCGXDS-UHFFFAOYSA-N
XLogP3.72
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.45
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(4-methylphenyl)sulfonyl-1-phenyl-6,7-dihydropyrano[3,4-c]pyrrol-4-one?
The IUPAC name of 3-methyl-2-(4-methylphenyl)sulfonyl-1-phenyl-6,7-dihydropyrano[3,4-c]pyrrol-4-one (CID 132595345) is 3-methyl-2-(4-methylphenyl)sulfonyl-1-phenyl-6,7-dihydropyrano[3,4-c]pyrrol-4-one.
What is the SMILES notation for 3-methyl-2-(4-methylphenyl)sulfonyl-1-phenyl-6,7-dihydropyrano[3,4-c]pyrrol-4-one?
The canonical SMILES for 3-methyl-2-(4-methylphenyl)sulfonyl-1-phenyl-6,7-dihydropyrano[3,4-c]pyrrol-4-one is Cc1ccc(S(=O)(=O)n2c(C)c3c(c2-c2ccccc2)CCOC3=O)cc1.
What is the InChIKey of 3-methyl-2-(4-methylphenyl)sulfonyl-1-phenyl-6,7-dihydropyrano[3,4-c]pyrrol-4-one?
The InChIKey is QNSJTWOZTCGXDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO4S/c1-14-8-10-17(11-9-14)27(24,25)22-15(2)19-18(12-13-26-21(19)23)20(22)16-6-4-3-5-7-16/h3-11H,12-13H2,1-2H3.
What are the key properties of 3-methyl-2-(4-methylphenyl)sulfonyl-1-phenyl-6,7-dihydropyrano[3,4-c]pyrrol-4-one?
3-methyl-2-(4-methylphenyl)sulfonyl-1-phenyl-6,7-dihydropyrano[3,4-c]pyrrol-4-one has a molecular weight of 381.45 g/mol, XLogP of 3.72, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(4-methylphenyl)sulfonyl-1-phenyl-6,7-dihydropyrano[3,4-c]pyrrol-4-one is sourced from PubChem (CID 132595345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).