2-(1,3-benzodioxol-5-ylmethylamino)-N-(4-sulfamoylphenyl)propanamide

C17H19N3O5S — CID 4845099

IUPAC2-(1,3-benzodioxol-5-ylmethylamino)-N-(4-sulfamoylphenyl)propanamide
SMILESCC(NCc1ccc2c(c1)OCO2)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C17H19N3O5S/c1-11(19-9-12-2-7-15-16(8-12)25-10-24-15)17(21)20-13-3-5-14(6-4-13)26(18,22)23/h2-8,11,19H,9-10H2,1H3,(H,20,21)(H2,18,22,23)
InChIKeyDUMCOOXRSHQOSB-UHFFFAOYSA-N
MW377.42 g/mol
LogP1.18
Rot. Bonds6

About 2-(1,3-benzodioxol-5-ylmethylamino)-N-(4-sulfamoylphenyl)propanamide

2-(1,3-benzodioxol-5-ylmethylamino)-N-(4-sulfamoylphenyl)propanamide (PubChem CID 4845099) has the molecular formula C17H19N3O5S and a molecular weight of 377.42 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylmethylamino)-N-(4-sulfamoylphenyl)propanamide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylmethylamino)-N-(4-sulfamoylphenyl)propanamide
PubChem CID4845099
Molecular FormulaC17H19N3O5S
Molecular Weight377.42 g/mol
Exact Mass377.10
IUPAC Name2-(1,3-benzodioxol-5-ylmethylamino)-N-(4-sulfamoylphenyl)propanamide
SMILESCC(NCc1ccc2c(c1)OCO2)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C17H19N3O5S/c1-11(19-9-12-2-7-15-16(8-12)25-10-24-15)17(21)20-13-3-5-14(6-4-13)26(18,22)23/h2-8,11,19H,9-10H2,1H3,(H,20,21)(H2,18,22,23)
InChIKeyDUMCOOXRSHQOSB-UHFFFAOYSA-N
XLogP1.18
TPSA119.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.42
LogP ≤ 51.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-(1,3-benzodioxol-5-ylmethylamino)-N-[5-(dimethylsulfamoyl)-2-methylphenyl]propanamide
CID 26012390
2-(1,3-benzodioxol-5-ylmethylamino)-N-prop-2-ynylpropanamide
CID 60720092
ethyl (2S)-2-(1,3-benzodioxol-5-ylmethylamino)propanoate
CID 94214206
2-(1,3-benzodioxol-5-yl)-N-[(4-sulfamoylphenyl)methyl]acetamide
CID 110767399
N-(1,3-benzodioxol-5-yl)-3-(4-sulfamoylphenyl)propanamide
CID 27648509
N-(1,3-benzodioxol-5-ylmethyl)-3-(4-sulfamoylphenyl)propanamide
CID 24539703
2-(1,3-benzodioxol-5-ylmethylamino)-1-phenylpropan-1-one
CID 82100052
(2R)-N-(1,3-benzodioxol-5-yl)-2-(4-ethylanilino)propanamide
CID 7509615
2-(1,3-benzodioxol-5-ylmethylamino)-N'-hydroxypropanimidamide
CID 77028888
(2R)-2-amino-N-(1,3-benzodioxol-5-ylmethyl)propanamide
CID 78973204
N-[4-[(1,3-benzodioxol-5-ylmethylamino)methyl]phenyl]acetamide
CID 17462314
(2R)-N-(1,3-benzodioxol-5-yl)-2-[(4-bromophenyl)sulfonylamino]propanamide
CID 124553698

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylmethylamino)-N-(4-sulfamoylphenyl)propanamide?
The IUPAC name of 2-(1,3-benzodioxol-5-ylmethylamino)-N-(4-sulfamoylphenyl)propanamide (CID 4845099) is 2-(1,3-benzodioxol-5-ylmethylamino)-N-(4-sulfamoylphenyl)propanamide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylmethylamino)-N-(4-sulfamoylphenyl)propanamide?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylmethylamino)-N-(4-sulfamoylphenyl)propanamide is CC(NCc1ccc2c(c1)OCO2)C(=O)Nc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylmethylamino)-N-(4-sulfamoylphenyl)propanamide?
The InChIKey is DUMCOOXRSHQOSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O5S/c1-11(19-9-12-2-7-15-16(8-12)25-10-24-15)17(21)20-13-3-5-14(6-4-13)26(18,22)23/h2-8,11,19H,9-10H2,1H3,(H,20,21)(H2,18,22,23).
What are the key properties of 2-(1,3-benzodioxol-5-ylmethylamino)-N-(4-sulfamoylphenyl)propanamide?
2-(1,3-benzodioxol-5-ylmethylamino)-N-(4-sulfamoylphenyl)propanamide has a molecular weight of 377.42 g/mol, XLogP of 1.18, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylmethylamino)-N-(4-sulfamoylphenyl)propanamide is sourced from PubChem (CID 4845099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).