2-[1,3-benzodioxol-5-ylmethyl(2-phenylsulfanylethyl)amino]-N-diazoethanesulfonamide

C18H20N4O4S2 — CID 88578234

IUPAC2-[1,3-benzodioxol-5-ylmethyl(2-phenylsulfanylethyl)amino]-N-diazoethanesulfonamide
SMILES[N-]=[N+]=NS(=O)(=O)CCN(CCSc1ccccc1)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C18H20N4O4S2/c19-20-21-28(23,24)11-9-22(8-10-27-16-4-2-1-3-5-16)13-15-6-7-17-18(12-15)26-14-25-17/h1-7,12H,8-11,13-14H2
InChIKeyQQHZTGLQQUOQAH-UHFFFAOYSA-N
MW420.52 g/mol
LogP3.65
Rot. Bonds10

About 2-[1,3-benzodioxol-5-ylmethyl(2-phenylsulfanylethyl)amino]-N-diazoethanesulfonamide

2-[1,3-benzodioxol-5-ylmethyl(2-phenylsulfanylethyl)amino]-N-diazoethanesulfonamide (PubChem CID 88578234) has the molecular formula C18H20N4O4S2 and a molecular weight of 420.52 g/mol. Its IUPAC name is 2-[1,3-benzodioxol-5-ylmethyl(2-phenylsulfanylethyl)amino]-N-diazoethanesulfonamide.

Molecular Properties

Compound Name2-[1,3-benzodioxol-5-ylmethyl(2-phenylsulfanylethyl)amino]-N-diazoethanesulfonamide
PubChem CID88578234
Molecular FormulaC18H20N4O4S2
Molecular Weight420.52 g/mol
Exact Mass420.09
IUPAC Name2-[1,3-benzodioxol-5-ylmethyl(2-phenylsulfanylethyl)amino]-N-diazoethanesulfonamide
SMILES[N-]=[N+]=NS(=O)(=O)CCN(CCSc1ccccc1)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C18H20N4O4S2/c19-20-21-28(23,24)11-9-22(8-10-27-16-4-2-1-3-5-16)13-15-6-7-17-18(12-15)26-14-25-17/h1-7,12H,8-11,13-14H2
InChIKeyQQHZTGLQQUOQAH-UHFFFAOYSA-N
XLogP3.65
TPSA104.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.52
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

1,3-benzodioxol-5-ylmethyl 3-phenylsulfanylpropanoate
CID 55315697
5-(2-phenylsulfanylethoxy)-1,3-benzodioxole
CID 79404002
2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-N-diazoethanesulfonamide;2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-diazoethanesulfonamide;2-(4-benzylpiperidin-1-yl)-N-diazoethanesulfonamide;4-chloro-N-diazobenzenesulfonamide;N-diazo-2-(dibenzylamino)ethanesulfonamide;N-diazo-2-(3,4-dihydro-1H-isoquinolin-2-yl)ethanesulfonamide;N-diazo-5-(dimethylamino)naphthalene-1-sulfonamide;N-diazo-4-methoxybenzenesulfonamide;N-diazo-4-[[(3-methoxyphenyl)methyl-(2-phenylsulfanylethyl)amino]methyl]benzenesulfonamide;N-diazo-2-methylbenzenesulfonamide
CID 158154871
2-(1,3-benzodioxol-5-yl)-N-benzyl-N-methylethanamine;ethane;ethene
CID 171532305
N-(1,3-benzodioxol-5-ylmethyl)-N-benzylhydroxylamine
CID 86077029
N,N'-bis(1,3-benzodioxol-5-ylmethyl)-N'-benzylethane-1,2-diamine
CID 19369982
N-(1,3-benzodioxol-5-ylmethyl)-N-(dipropylsulfamoyl)aniline
CID 90889753
N-[3-[1,3-benzodioxol-5-ylmethyl(methyl)amino]propyl]methanesulfonamide
CID 47395008
N,N,N',N'-tetrakis(2-phenylsulfanylethyl)ethane-1,2-diamine
CID 15762909
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-phenylsulfanylethanone
CID 4807041
1-(1,3-benzodioxol-5-yl)-N-(dimethylsulfamoyl)-N-methylmethanamine
CID 35312180
N-(1,3-benzodioxol-5-ylmethyl)-N-ethylethanesulfonamide
CID 61361658

Frequently Asked Questions

What is the IUPAC name of 2-[1,3-benzodioxol-5-ylmethyl(2-phenylsulfanylethyl)amino]-N-diazoethanesulfonamide?
The IUPAC name of 2-[1,3-benzodioxol-5-ylmethyl(2-phenylsulfanylethyl)amino]-N-diazoethanesulfonamide (CID 88578234) is 2-[1,3-benzodioxol-5-ylmethyl(2-phenylsulfanylethyl)amino]-N-diazoethanesulfonamide.
What is the SMILES notation for 2-[1,3-benzodioxol-5-ylmethyl(2-phenylsulfanylethyl)amino]-N-diazoethanesulfonamide?
The canonical SMILES for 2-[1,3-benzodioxol-5-ylmethyl(2-phenylsulfanylethyl)amino]-N-diazoethanesulfonamide is [N-]=[N+]=NS(=O)(=O)CCN(CCSc1ccccc1)Cc1ccc2c(c1)OCO2.
What is the InChIKey of 2-[1,3-benzodioxol-5-ylmethyl(2-phenylsulfanylethyl)amino]-N-diazoethanesulfonamide?
The InChIKey is QQHZTGLQQUOQAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O4S2/c19-20-21-28(23,24)11-9-22(8-10-27-16-4-2-1-3-5-16)13-15-6-7-17-18(12-15)26-14-25-17/h1-7,12H,8-11,13-14H2.
What are the key properties of 2-[1,3-benzodioxol-5-ylmethyl(2-phenylsulfanylethyl)amino]-N-diazoethanesulfonamide?
2-[1,3-benzodioxol-5-ylmethyl(2-phenylsulfanylethyl)amino]-N-diazoethanesulfonamide has a molecular weight of 420.52 g/mol, XLogP of 3.65, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,3-benzodioxol-5-ylmethyl(2-phenylsulfanylethyl)amino]-N-diazoethanesulfonamide is sourced from PubChem (CID 88578234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).