4-methyl-N-(4-methylphenyl)sulfonyl-N-[2-oxo-3-(2-phenylethynyl)chromen-6-yl]benzenesulfonamide

C31H23NO6S2 — CID 177149553

IUPAC4-methyl-N-(4-methylphenyl)sulfonyl-N-[2-oxo-3-(2-phenylethynyl)chromen-6-yl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(c2ccc3oc(=O)c(C#Cc4ccccc4)cc3c2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C31H23NO6S2/c1-22-8-15-28(16-9-22)39(34,35)32(40(36,37)29-17-10-23(2)11-18-29)27-14-19-30-26(21-27)20-25(31(33)38-30)13-12-24-6-4-3-5-7-24/h3-11,14-21H,1-2H3
InChIKeySQZQCZCPBLVDMH-UHFFFAOYSA-N
MW569.66 g/mol
LogP5.39
Rot. Bonds5

About 4-methyl-N-(4-methylphenyl)sulfonyl-N-[2-oxo-3-(2-phenylethynyl)chromen-6-yl]benzenesulfonamide

4-methyl-N-(4-methylphenyl)sulfonyl-N-[2-oxo-3-(2-phenylethynyl)chromen-6-yl]benzenesulfonamide (PubChem CID 177149553) has the molecular formula C31H23NO6S2 and a molecular weight of 569.66 g/mol. Its IUPAC name is 4-methyl-N-(4-methylphenyl)sulfonyl-N-[2-oxo-3-(2-phenylethynyl)chromen-6-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-(4-methylphenyl)sulfonyl-N-[2-oxo-3-(2-phenylethynyl)chromen-6-yl]benzenesulfonamide
PubChem CID177149553
Molecular FormulaC31H23NO6S2
Molecular Weight569.66 g/mol
Exact Mass569.10
IUPAC Name4-methyl-N-(4-methylphenyl)sulfonyl-N-[2-oxo-3-(2-phenylethynyl)chromen-6-yl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(c2ccc3oc(=O)c(C#Cc4ccccc4)cc3c2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C31H23NO6S2/c1-22-8-15-28(16-9-22)39(34,35)32(40(36,37)29-17-10-23(2)11-18-29)27-14-19-30-26(21-27)20-25(31(33)38-30)13-12-24-6-4-3-5-7-24/h3-11,14-21H,1-2H3
InChIKeySQZQCZCPBLVDMH-UHFFFAOYSA-N
XLogP5.39
TPSA101.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.66
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', '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-formyl-2-oxochromen-6-yl)-4-methyl-N-(4-methylphenyl)sulfonylbenzenesulfonamide
CID 177149604
N-(4-methoxyphenyl)sulfonyl-4-methyl-N-[3-(2-methylphenyl)-2-oxochromen-6-yl]benzenesulfonamide
CID 177149644
N-[3-(4-methoxyphenyl)-2-oxochromen-6-yl]-4-methyl-N-(4-methylphenyl)sulfonylbenzenesulfonamide
CID 177149570
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
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
methyl 3-[methyl-[[3-(4-methylphenyl)-2-oxochromen-6-yl]-(4-methylphenyl)sulfonylsulfamoyl]amino]propanoate
CID 177149596
N-[3-(2-methylphenyl)-2-oxochromen-6-yl]-N-(4-methylphenyl)sulfonyl-2-phenylmethoxyacetamide
CID 177149592
N-(azetidin-3-yl)-4-methyl-N-[3-(3-methylphenyl)-2-oxochromen-6-yl]benzenesulfonamide;hydrochloride
CID 177149622

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-(4-methylphenyl)sulfonyl-N-[2-oxo-3-(2-phenylethynyl)chromen-6-yl]benzenesulfonamide?
The IUPAC name of 4-methyl-N-(4-methylphenyl)sulfonyl-N-[2-oxo-3-(2-phenylethynyl)chromen-6-yl]benzenesulfonamide (CID 177149553) is 4-methyl-N-(4-methylphenyl)sulfonyl-N-[2-oxo-3-(2-phenylethynyl)chromen-6-yl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-(4-methylphenyl)sulfonyl-N-[2-oxo-3-(2-phenylethynyl)chromen-6-yl]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-(4-methylphenyl)sulfonyl-N-[2-oxo-3-(2-phenylethynyl)chromen-6-yl]benzenesulfonamide is Cc1ccc(S(=O)(=O)N(c2ccc3oc(=O)c(C#Cc4ccccc4)cc3c2)S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of 4-methyl-N-(4-methylphenyl)sulfonyl-N-[2-oxo-3-(2-phenylethynyl)chromen-6-yl]benzenesulfonamide?
The InChIKey is SQZQCZCPBLVDMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23NO6S2/c1-22-8-15-28(16-9-22)39(34,35)32(40(36,37)29-17-10-23(2)11-18-29)27-14-19-30-26(21-27)20-25(31(33)38-30)13-12-24-6-4-3-5-7-24/h3-11,14-21H,1-2H3.
What are the key properties of 4-methyl-N-(4-methylphenyl)sulfonyl-N-[2-oxo-3-(2-phenylethynyl)chromen-6-yl]benzenesulfonamide?
4-methyl-N-(4-methylphenyl)sulfonyl-N-[2-oxo-3-(2-phenylethynyl)chromen-6-yl]benzenesulfonamide has a molecular weight of 569.66 g/mol, XLogP of 5.39, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-(4-methylphenyl)sulfonyl-N-[2-oxo-3-(2-phenylethynyl)chromen-6-yl]benzenesulfonamide is sourced from PubChem (CID 177149553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).