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

C30H25NO7S2 — CID 177149644

IUPACN-(4-methoxyphenyl)sulfonyl-4-methyl-N-[3-(2-methylphenyl)-2-oxochromen-6-yl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(c2ccc3oc(=O)c(-c4ccccc4C)cc3c2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C30H25NO7S2/c1-20-8-13-25(14-9-20)39(33,34)31(40(35,36)26-15-11-24(37-3)12-16-26)23-10-17-29-22(18-23)19-28(30(32)38-29)27-7-5-4-6-21(27)2/h4-19H,1-3H3
InChIKeyFVSVBHDEMXQJPF-UHFFFAOYSA-N
MW575.66 g/mol
LogP5.67
Rot. Bonds7

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

N-(4-methoxyphenyl)sulfonyl-4-methyl-N-[3-(2-methylphenyl)-2-oxochromen-6-yl]benzenesulfonamide (PubChem CID 177149644) has the molecular formula C30H25NO7S2 and a molecular weight of 575.66 g/mol. Its IUPAC name is N-(4-methoxyphenyl)sulfonyl-4-methyl-N-[3-(2-methylphenyl)-2-oxochromen-6-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-(4-methoxyphenyl)sulfonyl-4-methyl-N-[3-(2-methylphenyl)-2-oxochromen-6-yl]benzenesulfonamide
PubChem CID177149644
Molecular FormulaC30H25NO7S2
Molecular Weight575.66 g/mol
Exact Mass575.11
IUPAC NameN-(4-methoxyphenyl)sulfonyl-4-methyl-N-[3-(2-methylphenyl)-2-oxochromen-6-yl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(c2ccc3oc(=O)c(-c4ccccc4C)cc3c2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C30H25NO7S2/c1-20-8-13-25(14-9-20)39(33,34)31(40(35,36)26-15-11-24(37-3)12-16-26)23-10-17-29-22(18-23)19-28(30(32)38-29)27-7-5-4-6-21(27)2/h4-19H,1-3H3
InChIKeyFVSVBHDEMXQJPF-UHFFFAOYSA-N
XLogP5.67
TPSA110.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.66
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-(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-[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-phenylmethoxyethylsulfonyl)benzenesulfonamide
CID 177149536
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
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-(azetidin-3-yl)-4-methyl-N-[3-(3-methylphenyl)-2-oxochromen-6-yl]benzenesulfonamide;hydrochloride
CID 177149622
2-(1,3-dioxoisoindol-2-yl)-N-(4-methoxyphenyl)-N-(4-methylphenyl)sulfonylpropanamide
CID 19219066

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)sulfonyl-4-methyl-N-[3-(2-methylphenyl)-2-oxochromen-6-yl]benzenesulfonamide?
The IUPAC name of N-(4-methoxyphenyl)sulfonyl-4-methyl-N-[3-(2-methylphenyl)-2-oxochromen-6-yl]benzenesulfonamide (CID 177149644) is N-(4-methoxyphenyl)sulfonyl-4-methyl-N-[3-(2-methylphenyl)-2-oxochromen-6-yl]benzenesulfonamide.
What is the SMILES notation for N-(4-methoxyphenyl)sulfonyl-4-methyl-N-[3-(2-methylphenyl)-2-oxochromen-6-yl]benzenesulfonamide?
The canonical SMILES for N-(4-methoxyphenyl)sulfonyl-4-methyl-N-[3-(2-methylphenyl)-2-oxochromen-6-yl]benzenesulfonamide is COc1ccc(S(=O)(=O)N(c2ccc3oc(=O)c(-c4ccccc4C)cc3c2)S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of N-(4-methoxyphenyl)sulfonyl-4-methyl-N-[3-(2-methylphenyl)-2-oxochromen-6-yl]benzenesulfonamide?
The InChIKey is FVSVBHDEMXQJPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25NO7S2/c1-20-8-13-25(14-9-20)39(33,34)31(40(35,36)26-15-11-24(37-3)12-16-26)23-10-17-29-22(18-23)19-28(30(32)38-29)27-7-5-4-6-21(27)2/h4-19H,1-3H3.
What are the key properties of N-(4-methoxyphenyl)sulfonyl-4-methyl-N-[3-(2-methylphenyl)-2-oxochromen-6-yl]benzenesulfonamide?
N-(4-methoxyphenyl)sulfonyl-4-methyl-N-[3-(2-methylphenyl)-2-oxochromen-6-yl]benzenesulfonamide has a molecular weight of 575.66 g/mol, XLogP of 5.67, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)sulfonyl-4-methyl-N-[3-(2-methylphenyl)-2-oxochromen-6-yl]benzenesulfonamide is sourced from PubChem (CID 177149644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).