[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-[methyl(phenyl)sulfamoyl]benzoate

C23H21NO6S — CID 97061510

IUPAC[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-[methyl(phenyl)sulfamoyl]benzoate
SMILESCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)OC[C@@H]2COc3ccccc3O2)cc1
InChIInChI=1S/C23H21NO6S/c1-24(18-7-3-2-4-8-18)31(26,27)20-13-11-17(12-14-20)23(25)29-16-19-15-28-21-9-5-6-10-22(21)30-19/h2-14,19H,15-16H2,1H3/t19-/m0/s1
InChIKeyXORRNHBLVKCPRB-IBGZPJMESA-N
MW439.49 g/mol
LogP3.51
Rot. Bonds6

About [(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-[methyl(phenyl)sulfamoyl]benzoate

[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-[methyl(phenyl)sulfamoyl]benzoate (PubChem CID 97061510) has the molecular formula C23H21NO6S and a molecular weight of 439.49 g/mol. Its IUPAC name is [(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-[methyl(phenyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-[methyl(phenyl)sulfamoyl]benzoate
PubChem CID97061510
Molecular FormulaC23H21NO6S
Molecular Weight439.49 g/mol
Exact Mass439.11
IUPAC Name[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-[methyl(phenyl)sulfamoyl]benzoate
SMILESCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)OC[C@@H]2COc3ccccc3O2)cc1
InChIInChI=1S/C23H21NO6S/c1-24(18-7-3-2-4-8-18)31(26,27)20-13-11-17(12-14-20)23(25)29-16-19-15-28-21-9-5-6-10-22(21)30-19/h2-14,19H,15-16H2,1H3/t19-/m0/s1
InChIKeyXORRNHBLVKCPRB-IBGZPJMESA-N
XLogP3.51
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.49
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzoate
CID 2318276
ethyl 4-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(propyl)sulfamoyl]benzoate
CID 55352502
2,3-dihydro-1,4-benzodioxin-3-ylmethyl acetate
CID 3744758
[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 4-[methyl(phenyl)sulfamoyl]benzoate
CID 2599059
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylsulfanyl-3-nitrobenzoate
CID 7678537
[2-(4-methoxyphenyl)-2-oxoethyl] 4-[methyl(phenyl)sulfamoyl]benzoate
CID 46788854
4-(diethylsulfamoyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylbenzamide
CID 43009629
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 2,6-difluorobenzoate
CID 2315526
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-[methyl(phenyl)sulfamoyl]benzoate
CID 2680115
[(2R)-oxolan-2-yl]methyl 4-(dimethylsulfamoyl)benzoate
CID 2375035
[2-(3,4-difluorophenyl)-2-oxoethyl] 4-[methyl(phenyl)sulfamoyl]benzoate
CID 2598584
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-[methyl(phenyl)sulfamoyl]benzoate
CID 2652498

Frequently Asked Questions

What is the IUPAC name of [(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-[methyl(phenyl)sulfamoyl]benzoate?
The IUPAC name of [(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-[methyl(phenyl)sulfamoyl]benzoate (CID 97061510) is [(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-[methyl(phenyl)sulfamoyl]benzoate.
What is the SMILES notation for [(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-[methyl(phenyl)sulfamoyl]benzoate?
The canonical SMILES for [(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-[methyl(phenyl)sulfamoyl]benzoate is CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)OC[C@@H]2COc3ccccc3O2)cc1.
What is the InChIKey of [(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-[methyl(phenyl)sulfamoyl]benzoate?
The InChIKey is XORRNHBLVKCPRB-IBGZPJMESA-N. The full InChI is InChI=1S/C23H21NO6S/c1-24(18-7-3-2-4-8-18)31(26,27)20-13-11-17(12-14-20)23(25)29-16-19-15-28-21-9-5-6-10-22(21)30-19/h2-14,19H,15-16H2,1H3/t19-/m0/s1.
What are the key properties of [(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-[methyl(phenyl)sulfamoyl]benzoate?
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-[methyl(phenyl)sulfamoyl]benzoate has a molecular weight of 439.49 g/mol, XLogP of 3.51, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-[methyl(phenyl)sulfamoyl]benzoate is sourced from PubChem (CID 97061510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).