N-[3-(2-methylphenyl)-2-oxochromen-6-yl]-N-(4-methylphenyl)sulfonyl-2-phenylmethoxyacetamide

C32H27NO6S — CID 177149592

IUPACN-[3-(2-methylphenyl)-2-oxochromen-6-yl]-N-(4-methylphenyl)sulfonyl-2-phenylmethoxyacetamide
SMILESCc1ccc(S(=O)(=O)N(C(=O)COCc2ccccc2)c2ccc3oc(=O)c(-c4ccccc4C)cc3c2)cc1
InChIInChI=1S/C32H27NO6S/c1-22-12-15-27(16-13-22)40(36,37)33(31(34)21-38-20-24-9-4-3-5-10-24)26-14-17-30-25(18-26)19-29(32(35)39-30)28-11-7-6-8-23(28)2/h3-19H,20-21H2,1-2H3
InChIKeyHPCWOGXEYUPHLY-UHFFFAOYSA-N
MW553.64 g/mol
LogP6.02
Rot. Bonds8

About N-[3-(2-methylphenyl)-2-oxochromen-6-yl]-N-(4-methylphenyl)sulfonyl-2-phenylmethoxyacetamide

N-[3-(2-methylphenyl)-2-oxochromen-6-yl]-N-(4-methylphenyl)sulfonyl-2-phenylmethoxyacetamide (PubChem CID 177149592) has the molecular formula C32H27NO6S and a molecular weight of 553.64 g/mol. Its IUPAC name is N-[3-(2-methylphenyl)-2-oxochromen-6-yl]-N-(4-methylphenyl)sulfonyl-2-phenylmethoxyacetamide.

Molecular Properties

Compound NameN-[3-(2-methylphenyl)-2-oxochromen-6-yl]-N-(4-methylphenyl)sulfonyl-2-phenylmethoxyacetamide
PubChem CID177149592
Molecular FormulaC32H27NO6S
Molecular Weight553.64 g/mol
Exact Mass553.16
IUPAC NameN-[3-(2-methylphenyl)-2-oxochromen-6-yl]-N-(4-methylphenyl)sulfonyl-2-phenylmethoxyacetamide
SMILESCc1ccc(S(=O)(=O)N(C(=O)COCc2ccccc2)c2ccc3oc(=O)c(-c4ccccc4C)cc3c2)cc1
InChIInChI=1S/C32H27NO6S/c1-22-12-15-27(16-13-22)40(36,37)33(31(34)21-38-20-24-9-4-3-5-10-24)26-14-17-30-25(18-26)19-29(32(35)39-30)28-11-7-6-8-23(28)2/h3-19H,20-21H2,1-2H3
InChIKeyHPCWOGXEYUPHLY-UHFFFAOYSA-N
XLogP6.02
TPSA93.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.64
LogP ≤ 56.02
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

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-(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-(2-methylphenyl)-2-oxochromen-6-yl]-N-(2-trimethylsilylethynyl)benzenesulfonamide
CID 177149475
4-methyl-N-[3-(4-methylphenyl)-2-oxochromen-6-yl]-N-(4-methylphenyl)sulfonylbenzenesulfonamide
CID 177149610
N-(4-methylphenyl)-N-(4-methylphenyl)sulfonyl-2-phenoxyacetamide
CID 19212618
N-[3-(4-methoxyphenyl)-2-oxochromen-6-yl]-4-methyl-N-(4-methylphenyl)sulfonylbenzenesulfonamide
CID 177149570
N-(benzenesulfonyl)-2-(3,5-dimethylphenoxy)-N-(4-methylphenyl)acetamide
CID 19217513
N-(4-methylphenyl)-N-(4-methylphenyl)sulfonyl-2-oxochromene-3-carboxamide
CID 19212556
2-(2,4-dimethylphenoxy)-N-(4-methylphenyl)-N-(4-methylphenyl)sulfonylacetamide
CID 19218121
methyl 3-[methyl-[[3-(4-methylphenyl)-2-oxochromen-6-yl]-(4-methylphenyl)sulfonylsulfamoyl]amino]propanoate
CID 177149596

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-methylphenyl)-2-oxochromen-6-yl]-N-(4-methylphenyl)sulfonyl-2-phenylmethoxyacetamide?
The IUPAC name of N-[3-(2-methylphenyl)-2-oxochromen-6-yl]-N-(4-methylphenyl)sulfonyl-2-phenylmethoxyacetamide (CID 177149592) is N-[3-(2-methylphenyl)-2-oxochromen-6-yl]-N-(4-methylphenyl)sulfonyl-2-phenylmethoxyacetamide.
What is the SMILES notation for N-[3-(2-methylphenyl)-2-oxochromen-6-yl]-N-(4-methylphenyl)sulfonyl-2-phenylmethoxyacetamide?
The canonical SMILES for N-[3-(2-methylphenyl)-2-oxochromen-6-yl]-N-(4-methylphenyl)sulfonyl-2-phenylmethoxyacetamide is Cc1ccc(S(=O)(=O)N(C(=O)COCc2ccccc2)c2ccc3oc(=O)c(-c4ccccc4C)cc3c2)cc1.
What is the InChIKey of N-[3-(2-methylphenyl)-2-oxochromen-6-yl]-N-(4-methylphenyl)sulfonyl-2-phenylmethoxyacetamide?
The InChIKey is HPCWOGXEYUPHLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27NO6S/c1-22-12-15-27(16-13-22)40(36,37)33(31(34)21-38-20-24-9-4-3-5-10-24)26-14-17-30-25(18-26)19-29(32(35)39-30)28-11-7-6-8-23(28)2/h3-19H,20-21H2,1-2H3.
What are the key properties of N-[3-(2-methylphenyl)-2-oxochromen-6-yl]-N-(4-methylphenyl)sulfonyl-2-phenylmethoxyacetamide?
N-[3-(2-methylphenyl)-2-oxochromen-6-yl]-N-(4-methylphenyl)sulfonyl-2-phenylmethoxyacetamide has a molecular weight of 553.64 g/mol, XLogP of 6.02, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-methylphenyl)-2-oxochromen-6-yl]-N-(4-methylphenyl)sulfonyl-2-phenylmethoxyacetamide is sourced from PubChem (CID 177149592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).