[2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 4-(furan-2-ylmethylsulfamoyl)benzoate

C28H26N2O7S — CID 3533023

IUPAC[2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 4-(furan-2-ylmethylsulfamoyl)benzoate
SMILESCOc1ccc(C)cc1NC(=O)C(OC(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1)c1ccccc1
InChIInChI=1S/C28H26N2O7S/c1-19-10-15-25(35-2)24(17-19)30-27(31)26(20-7-4-3-5-8-20)37-28(32)21-11-13-23(14-12-21)38(33,34)29-18-22-9-6-16-36-22/h3-17,26,29H,18H2,1-2H3,(H,30,31)
InChIKeyHPKWMIMVSAVQQP-UHFFFAOYSA-N
MW534.59 g/mol
LogP4.61
Rot. Bonds10

About [2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 4-(furan-2-ylmethylsulfamoyl)benzoate

[2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 4-(furan-2-ylmethylsulfamoyl)benzoate (PubChem CID 3533023) has the molecular formula C28H26N2O7S and a molecular weight of 534.59 g/mol. Its IUPAC name is [2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 4-(furan-2-ylmethylsulfamoyl)benzoate.

Molecular Properties

Compound Name[2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 4-(furan-2-ylmethylsulfamoyl)benzoate
PubChem CID3533023
Molecular FormulaC28H26N2O7S
Molecular Weight534.59 g/mol
Exact Mass534.15
IUPAC Name[2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 4-(furan-2-ylmethylsulfamoyl)benzoate
SMILESCOc1ccc(C)cc1NC(=O)C(OC(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1)c1ccccc1
InChIInChI=1S/C28H26N2O7S/c1-19-10-15-25(35-2)24(17-19)30-27(31)26(20-7-4-3-5-8-20)37-28(32)21-11-13-23(14-12-21)38(33,34)29-18-22-9-6-16-36-22/h3-17,26,29H,18H2,1-2H3,(H,30,31)
InChIKeyHPKWMIMVSAVQQP-UHFFFAOYSA-N
XLogP4.61
TPSA123.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.59
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 4-(furan-2-ylmethylsulfamoyl)benzoate with MolForge

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Related Compounds

[(1R)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 4-methylsulfonylbenzoate
CID 2665441
[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 4-(furan-2-ylmethylsulfamoyl)benzoate
CID 2118377
[(1R)-1-phenylethyl] 4-(furan-2-ylmethylsulfamoyl)benzoate
CID 8663360
[(1S)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 8791749
[(1R)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 4-(dimethylamino)benzoate
CID 7667717
N-[5-(furan-2-ylmethylsulfamoyl)-2-methoxyphenyl]acetamide
CID 2991258
N-(5-chloro-2-methoxyphenyl)-4-(furan-2-ylmethylsulfamoyl)benzamide
CID 4793263
(1-anilino-1-oxopropan-2-yl) 4-(furan-2-ylmethylsulfamoyl)benzoate
CID 4791564
[(2R)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 4-(ethylsulfamoyl)benzoate
CID 8954713
4-(furan-2-ylmethylsulfamoyl)-N-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]benzamide
CID 41277628
[(1R)-2-morpholin-4-yl-2-oxo-1-phenylethyl] 4-(furan-2-ylmethylsulfamoyl)benzoate
CID 40843388
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 4-(furan-2-ylmethylsulfamoyl)benzoate
CID 2550072

Frequently Asked Questions

What is the IUPAC name of [2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 4-(furan-2-ylmethylsulfamoyl)benzoate?
The IUPAC name of [2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 4-(furan-2-ylmethylsulfamoyl)benzoate (CID 3533023) is [2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 4-(furan-2-ylmethylsulfamoyl)benzoate.
What is the SMILES notation for [2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 4-(furan-2-ylmethylsulfamoyl)benzoate?
The canonical SMILES for [2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 4-(furan-2-ylmethylsulfamoyl)benzoate is COc1ccc(C)cc1NC(=O)C(OC(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1)c1ccccc1.
What is the InChIKey of [2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 4-(furan-2-ylmethylsulfamoyl)benzoate?
The InChIKey is HPKWMIMVSAVQQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O7S/c1-19-10-15-25(35-2)24(17-19)30-27(31)26(20-7-4-3-5-8-20)37-28(32)21-11-13-23(14-12-21)38(33,34)29-18-22-9-6-16-36-22/h3-17,26,29H,18H2,1-2H3,(H,30,31).
What are the key properties of [2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 4-(furan-2-ylmethylsulfamoyl)benzoate?
[2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 4-(furan-2-ylmethylsulfamoyl)benzoate has a molecular weight of 534.59 g/mol, XLogP of 4.61, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 4-(furan-2-ylmethylsulfamoyl)benzoate is sourced from PubChem (CID 3533023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).