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

C30H25NO7S2 — CID 177149570

IUPACN-[3-(4-methoxyphenyl)-2-oxochromen-6-yl]-4-methyl-N-(4-methylphenyl)sulfonylbenzenesulfonamide
SMILESCOc1ccc(-c2cc3cc(N(S(=O)(=O)c4ccc(C)cc4)S(=O)(=O)c4ccc(C)cc4)ccc3oc2=O)cc1
InChIInChI=1S/C30H25NO7S2/c1-20-4-13-26(14-5-20)39(33,34)31(40(35,36)27-15-6-21(2)7-16-27)24-10-17-29-23(18-24)19-28(30(32)38-29)22-8-11-25(37-3)12-9-22/h4-19H,1-3H3
InChIKeySLHOSJPIDWXIRZ-UHFFFAOYSA-N
MW575.66 g/mol
LogP5.67
Rot. Bonds7

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

N-[3-(4-methoxyphenyl)-2-oxochromen-6-yl]-4-methyl-N-(4-methylphenyl)sulfonylbenzenesulfonamide (PubChem CID 177149570) has the molecular formula C30H25NO7S2 and a molecular weight of 575.66 g/mol. Its IUPAC name is N-[3-(4-methoxyphenyl)-2-oxochromen-6-yl]-4-methyl-N-(4-methylphenyl)sulfonylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3-(4-methoxyphenyl)-2-oxochromen-6-yl]-4-methyl-N-(4-methylphenyl)sulfonylbenzenesulfonamide
PubChem CID177149570
Molecular FormulaC30H25NO7S2
Molecular Weight575.66 g/mol
Exact Mass575.11
IUPAC NameN-[3-(4-methoxyphenyl)-2-oxochromen-6-yl]-4-methyl-N-(4-methylphenyl)sulfonylbenzenesulfonamide
SMILESCOc1ccc(-c2cc3cc(N(S(=O)(=O)c4ccc(C)cc4)S(=O)(=O)c4ccc(C)cc4)ccc3oc2=O)cc1
InChIInChI=1S/C30H25NO7S2/c1-20-4-13-26(14-5-20)39(33,34)31(40(35,36)27-15-6-21(2)7-16-27)24-10-17-29-23(18-24)19-28(30(32)38-29)22-8-11-25(37-3)12-9-22/h4-19H,1-3H3
InChIKeySLHOSJPIDWXIRZ-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

4-methyl-N-[3-(4-methylphenyl)-2-oxochromen-6-yl]-N-(4-methylphenyl)sulfonylbenzenesulfonamide
CID 177149610
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-(3-formyl-2-oxochromen-6-yl)-4-methyl-N-(4-methylphenyl)sulfonylbenzenesulfonamide
CID 177149604
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
7-methoxy-3-(4-methylphenyl)chromen-2-one
CID 73211962
4-methyl-N-(4-methylphenyl)sulfonyl-N-[2-oxo-3-(2-phenylethynyl)chromen-6-yl]benzenesulfonamide
CID 177149553
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
N-(azetidin-3-yl)-4-methyl-N-[3-(3-methylphenyl)-2-oxochromen-6-yl]benzenesulfonamide;hydrochloride
CID 177149622
6-hydroxy-3-(4-methylphenyl)chromen-2-one
CID 56594088

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-methoxyphenyl)-2-oxochromen-6-yl]-4-methyl-N-(4-methylphenyl)sulfonylbenzenesulfonamide?
The IUPAC name of N-[3-(4-methoxyphenyl)-2-oxochromen-6-yl]-4-methyl-N-(4-methylphenyl)sulfonylbenzenesulfonamide (CID 177149570) is N-[3-(4-methoxyphenyl)-2-oxochromen-6-yl]-4-methyl-N-(4-methylphenyl)sulfonylbenzenesulfonamide.
What is the SMILES notation for N-[3-(4-methoxyphenyl)-2-oxochromen-6-yl]-4-methyl-N-(4-methylphenyl)sulfonylbenzenesulfonamide?
The canonical SMILES for N-[3-(4-methoxyphenyl)-2-oxochromen-6-yl]-4-methyl-N-(4-methylphenyl)sulfonylbenzenesulfonamide is COc1ccc(-c2cc3cc(N(S(=O)(=O)c4ccc(C)cc4)S(=O)(=O)c4ccc(C)cc4)ccc3oc2=O)cc1.
What is the InChIKey of N-[3-(4-methoxyphenyl)-2-oxochromen-6-yl]-4-methyl-N-(4-methylphenyl)sulfonylbenzenesulfonamide?
The InChIKey is SLHOSJPIDWXIRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25NO7S2/c1-20-4-13-26(14-5-20)39(33,34)31(40(35,36)27-15-6-21(2)7-16-27)24-10-17-29-23(18-24)19-28(30(32)38-29)22-8-11-25(37-3)12-9-22/h4-19H,1-3H3.
What are the key properties of N-[3-(4-methoxyphenyl)-2-oxochromen-6-yl]-4-methyl-N-(4-methylphenyl)sulfonylbenzenesulfonamide?
N-[3-(4-methoxyphenyl)-2-oxochromen-6-yl]-4-methyl-N-(4-methylphenyl)sulfonylbenzenesulfonamide 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-[3-(4-methoxyphenyl)-2-oxochromen-6-yl]-4-methyl-N-(4-methylphenyl)sulfonylbenzenesulfonamide is sourced from PubChem (CID 177149570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).