methyl 3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylsulfamoyl]benzoate

C18H19NO6S — CID 51335512

IUPACmethyl 3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylsulfamoyl]benzoate
SMILESCOC(=O)c1cccc(S(=O)(=O)NC(C)c2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C18H19NO6S/c1-12(13-6-7-16-17(11-13)25-9-8-24-16)19-26(21,22)15-5-3-4-14(10-15)18(20)23-2/h3-7,10-12,19H,8-9H2,1-2H3
InChIKeyVODIHAIRHVPJJX-UHFFFAOYSA-N
MW377.42 g/mol
LogP2.28
Rot. Bonds5

About methyl 3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylsulfamoyl]benzoate

methyl 3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylsulfamoyl]benzoate (PubChem CID 51335512) has the molecular formula C18H19NO6S and a molecular weight of 377.42 g/mol. Its IUPAC name is methyl 3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylsulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylsulfamoyl]benzoate
PubChem CID51335512
Molecular FormulaC18H19NO6S
Molecular Weight377.42 g/mol
Exact Mass377.09
IUPAC Namemethyl 3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylsulfamoyl]benzoate
SMILESCOC(=O)c1cccc(S(=O)(=O)NC(C)c2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C18H19NO6S/c1-12(13-6-7-16-17(11-13)25-9-8-24-16)19-26(21,22)15-5-3-4-14(10-15)18(20)23-2/h3-7,10-12,19H,8-9H2,1-2H3
InChIKeyVODIHAIRHVPJJX-UHFFFAOYSA-N
XLogP2.28
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.42
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]sulfamoyl]benzoate
CID 94612899
3-acetyl-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]benzenesulfonamide
CID 9188984
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(methylsulfamoyl)benzamide
CID 51177532
methyl 3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)butanoylamino]benzoate
CID 110374375
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3,4-difluorobenzenesulfonamide
CID 9356151
N-[(1S)-1-phenylethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 846846
methyl 3-[1-(2-methylphenyl)ethylsulfamoyl]benzoate
CID 51335463
methyl 3-[[(1S)-1-(2-methoxyphenyl)ethyl]sulfamoyl]benzoate
CID 31760778
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 3-(propan-2-ylsulfamoyl)benzoate
CID 34879550
1,3-benzodioxol-5-yl 3-(propan-2-ylsulfamoyl)benzoate
CID 17443994
ethyl 3-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenylethyl]sulfamoyl]benzoate
CID 56728596
4-cyano-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]benzenesulfonamide
CID 9356188

Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylsulfamoyl]benzoate?
The IUPAC name of methyl 3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylsulfamoyl]benzoate (CID 51335512) is methyl 3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylsulfamoyl]benzoate.
What is the SMILES notation for methyl 3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylsulfamoyl]benzoate?
The canonical SMILES for methyl 3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylsulfamoyl]benzoate is COC(=O)c1cccc(S(=O)(=O)NC(C)c2ccc3c(c2)OCCO3)c1.
What is the InChIKey of methyl 3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylsulfamoyl]benzoate?
The InChIKey is VODIHAIRHVPJJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO6S/c1-12(13-6-7-16-17(11-13)25-9-8-24-16)19-26(21,22)15-5-3-4-14(10-15)18(20)23-2/h3-7,10-12,19H,8-9H2,1-2H3.
What are the key properties of methyl 3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylsulfamoyl]benzoate?
methyl 3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylsulfamoyl]benzoate has a molecular weight of 377.42 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylsulfamoyl]benzoate is sourced from PubChem (CID 51335512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).