[3-(dimethylsulfamoyl)phenyl]methyl 1,3-benzodioxole-5-carboxylate

C17H17NO6S — CID 2562779

IUPAC[3-(dimethylsulfamoyl)phenyl]methyl 1,3-benzodioxole-5-carboxylate
SMILESCN(C)S(=O)(=O)c1cccc(COC(=O)c2ccc3c(c2)OCO3)c1
InChIInChI=1S/C17H17NO6S/c1-18(2)25(20,21)14-5-3-4-12(8-14)10-22-17(19)13-6-7-15-16(9-13)24-11-23-15/h3-9H,10-11H2,1-2H3
InChIKeyFEDCENKHJQOGQR-UHFFFAOYSA-N
MW363.39 g/mol
LogP2.02
Rot. Bonds5

About [3-(dimethylsulfamoyl)phenyl]methyl 1,3-benzodioxole-5-carboxylate

[3-(dimethylsulfamoyl)phenyl]methyl 1,3-benzodioxole-5-carboxylate (PubChem CID 2562779) has the molecular formula C17H17NO6S and a molecular weight of 363.39 g/mol. Its IUPAC name is [3-(dimethylsulfamoyl)phenyl]methyl 1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Name[3-(dimethylsulfamoyl)phenyl]methyl 1,3-benzodioxole-5-carboxylate
PubChem CID2562779
Molecular FormulaC17H17NO6S
Molecular Weight363.39 g/mol
Exact Mass363.08
IUPAC Name[3-(dimethylsulfamoyl)phenyl]methyl 1,3-benzodioxole-5-carboxylate
SMILESCN(C)S(=O)(=O)c1cccc(COC(=O)c2ccc3c(c2)OCO3)c1
InChIInChI=1S/C17H17NO6S/c1-18(2)25(20,21)14-5-3-4-12(8-14)10-22-17(19)13-6-7-15-16(9-13)24-11-23-15/h3-9H,10-11H2,1-2H3
InChIKeyFEDCENKHJQOGQR-UHFFFAOYSA-N
XLogP2.02
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.39
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1,3-Benzodioxol-5-ylmethyl 3-(piperidin-1-ylsulfonyl)benzoate
CID 1292483
Ethyl 3-methoxy-4-[(phenylsulfonyl)oxy]benzoate
CID 1732090
3-(Diethylsulfamoyl)benzoic acid [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] ester
CID 2562489
[2-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 3-(methylsulfamoyl)benzoate
CID 7448783
Bucarpolate
CID 67293
(3,4-Dimethoxyphenyl)methyl 4-piperidin-1-ylsulfonylbenzoate
CID 9097064
2-Methoxyphenyl 3-[(diethylamino)sulfonyl]-4-methoxybenzoate
CID 1079067
1,3-Benzodioxol-5-ylmethyl 4-(1-piperidinylsulfonyl)benzoate
CID 1116390
1,3-Benzodioxol-5-ylmethyl 4-methyl-3-(1-piperidinylsulfonyl)benzoate
CID 1249003
1,3-Benzodioxol-5-ylmethyl 4-(1-pyrrolidinylsulfonyl)benzoate
CID 1304906
1,3-Benzodioxol-5-ylmethyl 4-(4-methylpiperidin-1-yl)sulfonylbenzoate
CID 2104605
(3-Morpholin-4-ylsulfonylphenyl)methyl 3-methoxy-4-(2-methylpropoxy)benzoate
CID 16301474

Frequently Asked Questions

What is the IUPAC name of [3-(dimethylsulfamoyl)phenyl]methyl 1,3-benzodioxole-5-carboxylate?
The IUPAC name of [3-(dimethylsulfamoyl)phenyl]methyl 1,3-benzodioxole-5-carboxylate (CID 2562779) is [3-(dimethylsulfamoyl)phenyl]methyl 1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for [3-(dimethylsulfamoyl)phenyl]methyl 1,3-benzodioxole-5-carboxylate?
The canonical SMILES for [3-(dimethylsulfamoyl)phenyl]methyl 1,3-benzodioxole-5-carboxylate is CN(C)S(=O)(=O)c1cccc(COC(=O)c2ccc3c(c2)OCO3)c1.
What is the InChIKey of [3-(dimethylsulfamoyl)phenyl]methyl 1,3-benzodioxole-5-carboxylate?
The InChIKey is FEDCENKHJQOGQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO6S/c1-18(2)25(20,21)14-5-3-4-12(8-14)10-22-17(19)13-6-7-15-16(9-13)24-11-23-15/h3-9H,10-11H2,1-2H3.
What are the key properties of [3-(dimethylsulfamoyl)phenyl]methyl 1,3-benzodioxole-5-carboxylate?
[3-(dimethylsulfamoyl)phenyl]methyl 1,3-benzodioxole-5-carboxylate has a molecular weight of 363.39 g/mol, XLogP of 2.02, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(dimethylsulfamoyl)phenyl]methyl 1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 2562779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).