[1-(3-methylanilino)-1-oxopropan-2-yl] 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate

C25H24N2O7S — CID 42987519

IUPAC[1-(3-methylanilino)-1-oxopropan-2-yl] 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate
SMILESCc1cccc(NC(=O)C(C)OC(=O)c2ccc(NS(=O)(=O)c3ccc4c(c3)OCCO4)cc2)c1
InChIInChI=1S/C25H24N2O7S/c1-16-4-3-5-20(14-16)26-24(28)17(2)34-25(29)18-6-8-19(9-7-18)27-35(30,31)21-10-11-22-23(15-21)33-13-12-32-22/h3-11,14-15,17,27H,12-13H2,1-2H3,(H,26,28)
InChIKeyWDRVVGSSSZVASA-UHFFFAOYSA-N
MW496.54 g/mol
LogP3.75
Rot. Bonds7

About [1-(3-methylanilino)-1-oxopropan-2-yl] 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate

[1-(3-methylanilino)-1-oxopropan-2-yl] 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate (PubChem CID 42987519) has the molecular formula C25H24N2O7S and a molecular weight of 496.54 g/mol. Its IUPAC name is [1-(3-methylanilino)-1-oxopropan-2-yl] 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate.

Molecular Properties

Compound Name[1-(3-methylanilino)-1-oxopropan-2-yl] 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate
PubChem CID42987519
Molecular FormulaC25H24N2O7S
Molecular Weight496.54 g/mol
Exact Mass496.13
IUPAC Name[1-(3-methylanilino)-1-oxopropan-2-yl] 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate
SMILESCc1cccc(NC(=O)C(C)OC(=O)c2ccc(NS(=O)(=O)c3ccc4c(c3)OCCO4)cc2)c1
InChIInChI=1S/C25H24N2O7S/c1-16-4-3-5-20(14-16)26-24(28)17(2)34-25(29)18-6-8-19(9-7-18)27-35(30,31)21-10-11-22-23(15-21)33-13-12-32-22/h3-11,14-15,17,27H,12-13H2,1-2H3,(H,26,28)
InChIKeyWDRVVGSSSZVASA-UHFFFAOYSA-N
XLogP3.75
TPSA120.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.54
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[1-(3-methylanilino)-1-oxopropan-2-yl] 4-(methylsulfamoyl)benzoate
CID 55404140
[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 4-(difluoromethylsulfonyl)benzoate
CID 2670447
[(1R)-1-cyanoethyl] 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)benzoate
CID 35451695
[1-(3-fluoroanilino)-1-oxopropan-2-yl] 4-[(4-methylphenyl)sulfamoyl]benzoate
CID 46619844
[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 4-phenylbenzoate
CID 7749710
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-methylbenzoate
CID 2562951
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-methylsulfonylbenzoate
CID 7744703
[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 4-(furan-2-ylmethylsulfamoyl)benzoate
CID 42969030
[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 3,4-dimethylbenzoate
CID 2563448
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 8820164
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-[(3,4-difluorophenyl)sulfonylamino]benzoate
CID 2372389
[(2R)-1-(3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 26005872

Frequently Asked Questions

What is the IUPAC name of [1-(3-methylanilino)-1-oxopropan-2-yl] 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate?
The IUPAC name of [1-(3-methylanilino)-1-oxopropan-2-yl] 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate (CID 42987519) is [1-(3-methylanilino)-1-oxopropan-2-yl] 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate.
What is the SMILES notation for [1-(3-methylanilino)-1-oxopropan-2-yl] 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate?
The canonical SMILES for [1-(3-methylanilino)-1-oxopropan-2-yl] 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate is Cc1cccc(NC(=O)C(C)OC(=O)c2ccc(NS(=O)(=O)c3ccc4c(c3)OCCO4)cc2)c1.
What is the InChIKey of [1-(3-methylanilino)-1-oxopropan-2-yl] 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate?
The InChIKey is WDRVVGSSSZVASA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O7S/c1-16-4-3-5-20(14-16)26-24(28)17(2)34-25(29)18-6-8-19(9-7-18)27-35(30,31)21-10-11-22-23(15-21)33-13-12-32-22/h3-11,14-15,17,27H,12-13H2,1-2H3,(H,26,28).
What are the key properties of [1-(3-methylanilino)-1-oxopropan-2-yl] 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate?
[1-(3-methylanilino)-1-oxopropan-2-yl] 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate has a molecular weight of 496.54 g/mol, XLogP of 3.75, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-methylanilino)-1-oxopropan-2-yl] 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate is sourced from PubChem (CID 42987519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).