N-(3-formyl-2-oxochromen-6-yl)-4-methyl-N-(4-methylphenyl)sulfonylbenzenesulfonamide

C24H19NO7S2 — CID 177149604

IUPACN-(3-formyl-2-oxochromen-6-yl)-4-methyl-N-(4-methylphenyl)sulfonylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(c2ccc3oc(=O)c(C=O)cc3c2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C24H19NO7S2/c1-16-3-8-21(9-4-16)33(28,29)25(34(30,31)22-10-5-17(2)6-11-22)20-7-12-23-18(14-20)13-19(15-26)24(27)32-23/h3-15H,1-2H3
InChIKeyYVEPJEOKAMNHGI-UHFFFAOYSA-N
MW497.55 g/mol
LogP3.81
Rot. Bonds6

About N-(3-formyl-2-oxochromen-6-yl)-4-methyl-N-(4-methylphenyl)sulfonylbenzenesulfonamide

N-(3-formyl-2-oxochromen-6-yl)-4-methyl-N-(4-methylphenyl)sulfonylbenzenesulfonamide (PubChem CID 177149604) has the molecular formula C24H19NO7S2 and a molecular weight of 497.55 g/mol. Its IUPAC name is N-(3-formyl-2-oxochromen-6-yl)-4-methyl-N-(4-methylphenyl)sulfonylbenzenesulfonamide.

Molecular Properties

Compound NameN-(3-formyl-2-oxochromen-6-yl)-4-methyl-N-(4-methylphenyl)sulfonylbenzenesulfonamide
PubChem CID177149604
Molecular FormulaC24H19NO7S2
Molecular Weight497.55 g/mol
Exact Mass497.06
IUPAC NameN-(3-formyl-2-oxochromen-6-yl)-4-methyl-N-(4-methylphenyl)sulfonylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(c2ccc3oc(=O)c(C=O)cc3c2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C24H19NO7S2/c1-16-3-8-21(9-4-16)33(28,29)25(34(30,31)22-10-5-17(2)6-11-22)20-7-12-23-18(14-20)13-19(15-26)24(27)32-23/h3-15H,1-2H3
InChIKeyYVEPJEOKAMNHGI-UHFFFAOYSA-N
XLogP3.81
TPSA118.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.55
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

4-methyl-N-[3-(4-methylphenyl)-2-oxochromen-6-yl]-N-(4-methylphenyl)sulfonylbenzenesulfonamide
CID 177149610
N-[3-(4-methoxyphenyl)-2-oxochromen-6-yl]-4-methyl-N-(4-methylphenyl)sulfonylbenzenesulfonamide
CID 177149570
4-methyl-N-(4-methylphenyl)sulfonyl-N-[2-oxo-3-(2-phenylethynyl)chromen-6-yl]benzenesulfonamide
CID 177149553
N-(4-methoxyphenyl)sulfonyl-4-methyl-N-[3-(2-methylphenyl)-2-oxochromen-6-yl]benzenesulfonamide
CID 177149644
methyl 3-[methyl-[[3-(4-methylphenyl)-2-oxochromen-6-yl]-(4-methylphenyl)sulfonylsulfamoyl]amino]propanoate
CID 177149596
N-[4-(3,3-dihydroxypropyl)phenyl]sulfonyl-4-methyl-N-[3-(2-methylphenyl)-2-oxochromen-6-yl]benzenesulfonamide
CID 177149465
N-(2-hydroxyethylsulfonyl)-4-methyl-N-[3-(2-methylphenyl)-2-oxochromen-6-yl]benzenesulfonamide
CID 177149544
4-methyl-N-[3-(2-methylphenyl)-2-oxochromen-6-yl]-N-(2-phenylmethoxyethylsulfonyl)benzenesulfonamide
CID 177149536
N-(2-formylphenyl)-4-methyl-N-(4-methylphenyl)sulfonylbenzenesulfonamide
CID 139086666
6-methyl-3-[(E)-prop-1-enyl]chromen-2-one
CID 135210411
4-methyl-N-[3-(2-methylphenyl)-2-oxochromen-6-yl]-N-(2-trimethylsilylethynyl)benzenesulfonamide
CID 177149475
N-(4-methylphenyl)-N-(4-methylphenyl)sulfonyl-2-oxochromene-3-carboxamide
CID 19212556

Frequently Asked Questions

What is the IUPAC name of N-(3-formyl-2-oxochromen-6-yl)-4-methyl-N-(4-methylphenyl)sulfonylbenzenesulfonamide?
The IUPAC name of N-(3-formyl-2-oxochromen-6-yl)-4-methyl-N-(4-methylphenyl)sulfonylbenzenesulfonamide (CID 177149604) is N-(3-formyl-2-oxochromen-6-yl)-4-methyl-N-(4-methylphenyl)sulfonylbenzenesulfonamide.
What is the SMILES notation for N-(3-formyl-2-oxochromen-6-yl)-4-methyl-N-(4-methylphenyl)sulfonylbenzenesulfonamide?
The canonical SMILES for N-(3-formyl-2-oxochromen-6-yl)-4-methyl-N-(4-methylphenyl)sulfonylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N(c2ccc3oc(=O)c(C=O)cc3c2)S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of N-(3-formyl-2-oxochromen-6-yl)-4-methyl-N-(4-methylphenyl)sulfonylbenzenesulfonamide?
The InChIKey is YVEPJEOKAMNHGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19NO7S2/c1-16-3-8-21(9-4-16)33(28,29)25(34(30,31)22-10-5-17(2)6-11-22)20-7-12-23-18(14-20)13-19(15-26)24(27)32-23/h3-15H,1-2H3.
What are the key properties of N-(3-formyl-2-oxochromen-6-yl)-4-methyl-N-(4-methylphenyl)sulfonylbenzenesulfonamide?
N-(3-formyl-2-oxochromen-6-yl)-4-methyl-N-(4-methylphenyl)sulfonylbenzenesulfonamide has a molecular weight of 497.55 g/mol, XLogP of 3.81, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-formyl-2-oxochromen-6-yl)-4-methyl-N-(4-methylphenyl)sulfonylbenzenesulfonamide is sourced from PubChem (CID 177149604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).