3-(1,3-benzodioxol-5-ylmethylsulfamoyl)-N-prop-2-enylbenzamide

C18H18N2O5S — CID 31529071

IUPAC3-(1,3-benzodioxol-5-ylmethylsulfamoyl)-N-prop-2-enylbenzamide
SMILESC=CCNC(=O)c1cccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C18H18N2O5S/c1-2-8-19-18(21)14-4-3-5-15(10-14)26(22,23)20-11-13-6-7-16-17(9-13)25-12-24-16/h2-7,9-10,20H,1,8,11-12H2,(H,19,21)
InChIKeyKXXQGMLBCWYTHC-UHFFFAOYSA-N
MW374.42 g/mol
LogP1.81
Rot. Bonds7

About 3-(1,3-benzodioxol-5-ylmethylsulfamoyl)-N-prop-2-enylbenzamide

3-(1,3-benzodioxol-5-ylmethylsulfamoyl)-N-prop-2-enylbenzamide (PubChem CID 31529071) has the molecular formula C18H18N2O5S and a molecular weight of 374.42 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylmethylsulfamoyl)-N-prop-2-enylbenzamide.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-ylmethylsulfamoyl)-N-prop-2-enylbenzamide
PubChem CID31529071
Molecular FormulaC18H18N2O5S
Molecular Weight374.42 g/mol
Exact Mass374.09
IUPAC Name3-(1,3-benzodioxol-5-ylmethylsulfamoyl)-N-prop-2-enylbenzamide
SMILESC=CCNC(=O)c1cccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C18H18N2O5S/c1-2-8-19-18(21)14-4-3-5-15(10-14)26(22,23)20-11-13-6-7-16-17(9-13)25-12-24-16/h2-7,9-10,20H,1,8,11-12H2,(H,19,21)
InChIKeyKXXQGMLBCWYTHC-UHFFFAOYSA-N
XLogP1.81
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-(1,3-benzodioxol-5-ylmethylsulfamoyl)-N-(2-pyridin-3-ylethyl)benzamide
CID 24661271
3-(1,3-benzodioxol-5-ylmethylsulfamoyl)-N-[(2R)-2-(dimethylamino)-2-(furan-2-yl)ethyl]benzamide
CID 30260374
N-(1,3-benzodioxol-5-ylmethyl)-3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]benzamide
CID 2496817
3-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methylsulfamoyl]-N-prop-2-enylbenzamide
CID 86880808
N-(1,3-benzodioxol-5-ylmethyl)-3-(diethylsulfamoyl)benzamide
CID 2082413
3-(1,3-benzodioxol-5-ylmethylsulfamoyl)-N-[(1S)-2,3-dihydro-1H-inden-1-yl]benzamide
CID 26065569
3-(1,3-benzodioxol-5-ylmethylsulfamoyl)-N-quinolin-8-ylbenzamide
CID 17425201
3-(1,3-benzodioxol-5-ylmethylsulfamoyl)-N-[(1S)-1-(2-methoxyphenyl)ethyl]benzamide
CID 26002119
3-[(2-methoxyphenyl)methylsulfamoyl]-N-prop-2-enylbenzamide
CID 94633826
N-(1,3-benzodioxol-5-ylmethyl)-3-(2-methylmorpholine-4-carbonyl)benzenesulfonamide
CID 16580141
[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-(benzylsulfamoyl)benzoate
CID 16520956
3-(1,3-benzodioxol-5-ylmethylsulfamoyl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 24647747

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-ylmethylsulfamoyl)-N-prop-2-enylbenzamide?
The IUPAC name of 3-(1,3-benzodioxol-5-ylmethylsulfamoyl)-N-prop-2-enylbenzamide (CID 31529071) is 3-(1,3-benzodioxol-5-ylmethylsulfamoyl)-N-prop-2-enylbenzamide.
What is the SMILES notation for 3-(1,3-benzodioxol-5-ylmethylsulfamoyl)-N-prop-2-enylbenzamide?
The canonical SMILES for 3-(1,3-benzodioxol-5-ylmethylsulfamoyl)-N-prop-2-enylbenzamide is C=CCNC(=O)c1cccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)c1.
What is the InChIKey of 3-(1,3-benzodioxol-5-ylmethylsulfamoyl)-N-prop-2-enylbenzamide?
The InChIKey is KXXQGMLBCWYTHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O5S/c1-2-8-19-18(21)14-4-3-5-15(10-14)26(22,23)20-11-13-6-7-16-17(9-13)25-12-24-16/h2-7,9-10,20H,1,8,11-12H2,(H,19,21).
What are the key properties of 3-(1,3-benzodioxol-5-ylmethylsulfamoyl)-N-prop-2-enylbenzamide?
3-(1,3-benzodioxol-5-ylmethylsulfamoyl)-N-prop-2-enylbenzamide has a molecular weight of 374.42 g/mol, XLogP of 1.81, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-ylmethylsulfamoyl)-N-prop-2-enylbenzamide is sourced from PubChem (CID 31529071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).