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

C32H29NO7S2 — CID 177149536

IUPAC4-methyl-N-[3-(2-methylphenyl)-2-oxochromen-6-yl]-N-(2-phenylmethoxyethylsulfonyl)benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(c2ccc3oc(=O)c(-c4ccccc4C)cc3c2)S(=O)(=O)CCOCc2ccccc2)cc1
InChIInChI=1S/C32H29NO7S2/c1-23-12-15-28(16-13-23)42(37,38)33(41(35,36)19-18-39-22-25-9-4-3-5-10-25)27-14-17-31-26(20-27)21-30(32(34)40-31)29-11-7-6-8-24(29)2/h3-17,20-21H,18-19,22H2,1-2H3
InChIKeySOTFPGBSDBWPDA-UHFFFAOYSA-N
MW603.72 g/mol
LogP5.82
Rot. Bonds10

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

4-methyl-N-[3-(2-methylphenyl)-2-oxochromen-6-yl]-N-(2-phenylmethoxyethylsulfonyl)benzenesulfonamide (PubChem CID 177149536) has the molecular formula C32H29NO7S2 and a molecular weight of 603.72 g/mol. Its IUPAC name is 4-methyl-N-[3-(2-methylphenyl)-2-oxochromen-6-yl]-N-(2-phenylmethoxyethylsulfonyl)benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[3-(2-methylphenyl)-2-oxochromen-6-yl]-N-(2-phenylmethoxyethylsulfonyl)benzenesulfonamide
PubChem CID177149536
Molecular FormulaC32H29NO7S2
Molecular Weight603.72 g/mol
Exact Mass603.14
IUPAC Name4-methyl-N-[3-(2-methylphenyl)-2-oxochromen-6-yl]-N-(2-phenylmethoxyethylsulfonyl)benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(c2ccc3oc(=O)c(-c4ccccc4C)cc3c2)S(=O)(=O)CCOCc2ccccc2)cc1
InChIInChI=1S/C32H29NO7S2/c1-23-12-15-28(16-13-23)42(37,38)33(41(35,36)19-18-39-22-25-9-4-3-5-10-25)27-14-17-31-26(20-27)21-30(32(34)40-31)29-11-7-6-8-24(29)2/h3-17,20-21H,18-19,22H2,1-2H3
InChIKeySOTFPGBSDBWPDA-UHFFFAOYSA-N
XLogP5.82
TPSA110.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.72
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(2-hydroxyethylsulfonyl)-4-methyl-N-[3-(2-methylphenyl)-2-oxochromen-6-yl]benzenesulfonamide
CID 177149544
N-[3-(2-methylphenyl)-2-oxochromen-6-yl]-N-(4-methylphenyl)sulfonyl-2-phenylmethoxyacetamide
CID 177149592
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-(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-(3-formyl-2-oxochromen-6-yl)-4-methyl-N-(4-methylphenyl)sulfonylbenzenesulfonamide
CID 177149604
methyl 3-[methyl-[[3-(4-methylphenyl)-2-oxochromen-6-yl]-(4-methylphenyl)sulfonylsulfamoyl]amino]propanoate
CID 177149596
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 4-methyl-N-[3-(2-methylphenyl)-2-oxochromen-6-yl]-N-(2-phenylmethoxyethylsulfonyl)benzenesulfonamide?
The IUPAC name of 4-methyl-N-[3-(2-methylphenyl)-2-oxochromen-6-yl]-N-(2-phenylmethoxyethylsulfonyl)benzenesulfonamide (CID 177149536) is 4-methyl-N-[3-(2-methylphenyl)-2-oxochromen-6-yl]-N-(2-phenylmethoxyethylsulfonyl)benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[3-(2-methylphenyl)-2-oxochromen-6-yl]-N-(2-phenylmethoxyethylsulfonyl)benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[3-(2-methylphenyl)-2-oxochromen-6-yl]-N-(2-phenylmethoxyethylsulfonyl)benzenesulfonamide is Cc1ccc(S(=O)(=O)N(c2ccc3oc(=O)c(-c4ccccc4C)cc3c2)S(=O)(=O)CCOCc2ccccc2)cc1.
What is the InChIKey of 4-methyl-N-[3-(2-methylphenyl)-2-oxochromen-6-yl]-N-(2-phenylmethoxyethylsulfonyl)benzenesulfonamide?
The InChIKey is SOTFPGBSDBWPDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29NO7S2/c1-23-12-15-28(16-13-23)42(37,38)33(41(35,36)19-18-39-22-25-9-4-3-5-10-25)27-14-17-31-26(20-27)21-30(32(34)40-31)29-11-7-6-8-24(29)2/h3-17,20-21H,18-19,22H2,1-2H3.
What are the key properties of 4-methyl-N-[3-(2-methylphenyl)-2-oxochromen-6-yl]-N-(2-phenylmethoxyethylsulfonyl)benzenesulfonamide?
4-methyl-N-[3-(2-methylphenyl)-2-oxochromen-6-yl]-N-(2-phenylmethoxyethylsulfonyl)benzenesulfonamide has a molecular weight of 603.72 g/mol, XLogP of 5.82, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[3-(2-methylphenyl)-2-oxochromen-6-yl]-N-(2-phenylmethoxyethylsulfonyl)benzenesulfonamide is sourced from PubChem (CID 177149536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).