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

C30H25NO6S2 — CID 177149610

IUPAC4-methyl-N-[3-(4-methylphenyl)-2-oxochromen-6-yl]-N-(4-methylphenyl)sulfonylbenzenesulfonamide
SMILESCc1ccc(-c2cc3cc(N(S(=O)(=O)c4ccc(C)cc4)S(=O)(=O)c4ccc(C)cc4)ccc3oc2=O)cc1
InChIInChI=1S/C30H25NO6S2/c1-20-4-10-23(11-5-20)28-19-24-18-25(12-17-29(24)37-30(28)32)31(38(33,34)26-13-6-21(2)7-14-26)39(35,36)27-15-8-22(3)9-16-27/h4-19H,1-3H3
InChIKeyOPQLFBZRWYKLSF-UHFFFAOYSA-N
MW559.67 g/mol
LogP5.97
Rot. Bonds6

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

4-methyl-N-[3-(4-methylphenyl)-2-oxochromen-6-yl]-N-(4-methylphenyl)sulfonylbenzenesulfonamide (PubChem CID 177149610) has the molecular formula C30H25NO6S2 and a molecular weight of 559.67 g/mol. Its IUPAC name is 4-methyl-N-[3-(4-methylphenyl)-2-oxochromen-6-yl]-N-(4-methylphenyl)sulfonylbenzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[3-(4-methylphenyl)-2-oxochromen-6-yl]-N-(4-methylphenyl)sulfonylbenzenesulfonamide
PubChem CID177149610
Molecular FormulaC30H25NO6S2
Molecular Weight559.67 g/mol
Exact Mass559.11
IUPAC Name4-methyl-N-[3-(4-methylphenyl)-2-oxochromen-6-yl]-N-(4-methylphenyl)sulfonylbenzenesulfonamide
SMILESCc1ccc(-c2cc3cc(N(S(=O)(=O)c4ccc(C)cc4)S(=O)(=O)c4ccc(C)cc4)ccc3oc2=O)cc1
InChIInChI=1S/C30H25NO6S2/c1-20-4-10-23(11-5-20)28-19-24-18-25(12-17-29(24)37-30(28)32)31(38(33,34)26-13-6-21(2)7-14-26)39(35,36)27-15-8-22(3)9-16-27/h4-19H,1-3H3
InChIKeyOPQLFBZRWYKLSF-UHFFFAOYSA-N
XLogP5.97
TPSA101.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.67
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(4-methoxyphenyl)-2-oxochromen-6-yl]-4-methyl-N-(4-methylphenyl)sulfonylbenzenesulfonamide
CID 177149570
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
methyl 3-[methyl-[[3-(4-methylphenyl)-2-oxochromen-6-yl]-(4-methylphenyl)sulfonylsulfamoyl]amino]propanoate
CID 177149596
N-(2-hydroxyethylsulfonyl)-4-methyl-N-[3-(2-methylphenyl)-2-oxochromen-6-yl]benzenesulfonamide
CID 177149544
N-[4-(3,3-dihydroxypropyl)phenyl]sulfonyl-4-methyl-N-[3-(2-methylphenyl)-2-oxochromen-6-yl]benzenesulfonamide
CID 177149465
4-methyl-N-(4-methylphenyl)sulfonyl-N-[2-oxo-3-(2-phenylethynyl)chromen-6-yl]benzenesulfonamide
CID 177149553
N-(azetidin-3-yl)-4-methyl-N-[3-(3-methylphenyl)-2-oxochromen-6-yl]benzenesulfonamide;hydrochloride
CID 177149622
N-methyl-2-(methylamino)-N-[3-(4-methylphenyl)-2-oxochromen-6-yl]ethanesulfonamide
CID 177149606
4-methyl-N-[3-(2-methylphenyl)-2-oxochromen-6-yl]-N-(2-phenylmethoxyethylsulfonyl)benzenesulfonamide
CID 177149536
6-hydroxy-3-(4-methylphenyl)chromen-2-one
CID 56594088
4-methyl-N-[3-(2-methylphenyl)-2-oxochromen-6-yl]-N-(2-trimethylsilylethynyl)benzenesulfonamide
CID 177149475

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[3-(4-methylphenyl)-2-oxochromen-6-yl]-N-(4-methylphenyl)sulfonylbenzenesulfonamide?
The IUPAC name of 4-methyl-N-[3-(4-methylphenyl)-2-oxochromen-6-yl]-N-(4-methylphenyl)sulfonylbenzenesulfonamide (CID 177149610) is 4-methyl-N-[3-(4-methylphenyl)-2-oxochromen-6-yl]-N-(4-methylphenyl)sulfonylbenzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[3-(4-methylphenyl)-2-oxochromen-6-yl]-N-(4-methylphenyl)sulfonylbenzenesulfonamide?
The canonical SMILES for 4-methyl-N-[3-(4-methylphenyl)-2-oxochromen-6-yl]-N-(4-methylphenyl)sulfonylbenzenesulfonamide is Cc1ccc(-c2cc3cc(N(S(=O)(=O)c4ccc(C)cc4)S(=O)(=O)c4ccc(C)cc4)ccc3oc2=O)cc1.
What is the InChIKey of 4-methyl-N-[3-(4-methylphenyl)-2-oxochromen-6-yl]-N-(4-methylphenyl)sulfonylbenzenesulfonamide?
The InChIKey is OPQLFBZRWYKLSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25NO6S2/c1-20-4-10-23(11-5-20)28-19-24-18-25(12-17-29(24)37-30(28)32)31(38(33,34)26-13-6-21(2)7-14-26)39(35,36)27-15-8-22(3)9-16-27/h4-19H,1-3H3.
What are the key properties of 4-methyl-N-[3-(4-methylphenyl)-2-oxochromen-6-yl]-N-(4-methylphenyl)sulfonylbenzenesulfonamide?
4-methyl-N-[3-(4-methylphenyl)-2-oxochromen-6-yl]-N-(4-methylphenyl)sulfonylbenzenesulfonamide has a molecular weight of 559.67 g/mol, XLogP of 5.97, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[3-(4-methylphenyl)-2-oxochromen-6-yl]-N-(4-methylphenyl)sulfonylbenzenesulfonamide is sourced from PubChem (CID 177149610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).