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

C25H23NO7S2 — CID 177149544

IUPACN-(2-hydroxyethylsulfonyl)-4-methyl-N-[3-(2-methylphenyl)-2-oxochromen-6-yl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(c2ccc3oc(=O)c(-c4ccccc4C)cc3c2)S(=O)(=O)CCO)cc1
InChIInChI=1S/C25H23NO7S2/c1-17-7-10-21(11-8-17)35(31,32)26(34(29,30)14-13-27)20-9-12-24-19(15-20)16-23(25(28)33-24)22-6-4-3-5-18(22)2/h3-12,15-16,27H,13-14H2,1-2H3
InChIKeyFIKLCFMFHMCWAH-UHFFFAOYSA-N
MW513.59 g/mol
LogP3.59
Rot. Bonds7

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

N-(2-hydroxyethylsulfonyl)-4-methyl-N-[3-(2-methylphenyl)-2-oxochromen-6-yl]benzenesulfonamide (PubChem CID 177149544) has the molecular formula C25H23NO7S2 and a molecular weight of 513.59 g/mol. Its IUPAC name is N-(2-hydroxyethylsulfonyl)-4-methyl-N-[3-(2-methylphenyl)-2-oxochromen-6-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-(2-hydroxyethylsulfonyl)-4-methyl-N-[3-(2-methylphenyl)-2-oxochromen-6-yl]benzenesulfonamide
PubChem CID177149544
Molecular FormulaC25H23NO7S2
Molecular Weight513.59 g/mol
Exact Mass513.09
IUPAC NameN-(2-hydroxyethylsulfonyl)-4-methyl-N-[3-(2-methylphenyl)-2-oxochromen-6-yl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(c2ccc3oc(=O)c(-c4ccccc4C)cc3c2)S(=O)(=O)CCO)cc1
InChIInChI=1S/C25H23NO7S2/c1-17-7-10-21(11-8-17)35(31,32)26(34(29,30)14-13-27)20-9-12-24-19(15-20)16-23(25(28)33-24)22-6-4-3-5-18(22)2/h3-12,15-16,27H,13-14H2,1-2H3
InChIKeyFIKLCFMFHMCWAH-UHFFFAOYSA-N
XLogP3.59
TPSA121.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.59
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-N-[3-(2-methylphenyl)-2-oxochromen-6-yl]-N-(2-phenylmethoxyethylsulfonyl)benzenesulfonamide
CID 177149536
N-(4-methoxyphenyl)sulfonyl-4-methyl-N-[3-(2-methylphenyl)-2-oxochromen-6-yl]benzenesulfonamide
CID 177149644
N-[4-(3,3-dihydroxypropyl)phenyl]sulfonyl-4-methyl-N-[3-(2-methylphenyl)-2-oxochromen-6-yl]benzenesulfonamide
CID 177149465
4-methyl-N-[3-(4-methylphenyl)-2-oxochromen-6-yl]-N-(4-methylphenyl)sulfonylbenzenesulfonamide
CID 177149610
4-methyl-N-[3-(2-methylphenyl)-2-oxochromen-6-yl]-N-(2-trimethylsilylethynyl)benzenesulfonamide
CID 177149475
N-[3-(2-methylphenyl)-2-oxochromen-6-yl]-N-(4-methylphenyl)sulfonyl-2-phenylmethoxyacetamide
CID 177149592
N-[3-(4-methoxyphenyl)-2-oxochromen-6-yl]-4-methyl-N-(4-methylphenyl)sulfonylbenzenesulfonamide
CID 177149570
methyl 3-[methyl-[[3-(4-methylphenyl)-2-oxochromen-6-yl]-(4-methylphenyl)sulfonylsulfamoyl]amino]propanoate
CID 177149596
4-methyl-N-(4-methylphenyl)sulfonyl-N-[2-oxo-3-(2-phenylethynyl)chromen-6-yl]benzenesulfonamide
CID 177149553
N-(3-formyl-2-oxochromen-6-yl)-4-methyl-N-(4-methylphenyl)sulfonylbenzenesulfonamide
CID 177149604
N-methyl-2-(methylamino)-N-[3-(4-methylphenyl)-2-oxochromen-6-yl]ethanesulfonamide
CID 177149606
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 N-(2-hydroxyethylsulfonyl)-4-methyl-N-[3-(2-methylphenyl)-2-oxochromen-6-yl]benzenesulfonamide?
The IUPAC name of N-(2-hydroxyethylsulfonyl)-4-methyl-N-[3-(2-methylphenyl)-2-oxochromen-6-yl]benzenesulfonamide (CID 177149544) is N-(2-hydroxyethylsulfonyl)-4-methyl-N-[3-(2-methylphenyl)-2-oxochromen-6-yl]benzenesulfonamide.
What is the SMILES notation for N-(2-hydroxyethylsulfonyl)-4-methyl-N-[3-(2-methylphenyl)-2-oxochromen-6-yl]benzenesulfonamide?
The canonical SMILES for N-(2-hydroxyethylsulfonyl)-4-methyl-N-[3-(2-methylphenyl)-2-oxochromen-6-yl]benzenesulfonamide is Cc1ccc(S(=O)(=O)N(c2ccc3oc(=O)c(-c4ccccc4C)cc3c2)S(=O)(=O)CCO)cc1.
What is the InChIKey of N-(2-hydroxyethylsulfonyl)-4-methyl-N-[3-(2-methylphenyl)-2-oxochromen-6-yl]benzenesulfonamide?
The InChIKey is FIKLCFMFHMCWAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO7S2/c1-17-7-10-21(11-8-17)35(31,32)26(34(29,30)14-13-27)20-9-12-24-19(15-20)16-23(25(28)33-24)22-6-4-3-5-18(22)2/h3-12,15-16,27H,13-14H2,1-2H3.
What are the key properties of N-(2-hydroxyethylsulfonyl)-4-methyl-N-[3-(2-methylphenyl)-2-oxochromen-6-yl]benzenesulfonamide?
N-(2-hydroxyethylsulfonyl)-4-methyl-N-[3-(2-methylphenyl)-2-oxochromen-6-yl]benzenesulfonamide has a molecular weight of 513.59 g/mol, XLogP of 3.59, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxyethylsulfonyl)-4-methyl-N-[3-(2-methylphenyl)-2-oxochromen-6-yl]benzenesulfonamide is sourced from PubChem (CID 177149544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).