5-[[[methyl-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]sulfamoyl]amino]methyl]-1,3-benzodioxole

C25H35N3O5S — CID 68614646

IUPAC5-[[[methyl-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]sulfamoyl]amino]methyl]-1,3-benzodioxole
SMILESC=CCN(C)CCCCCCOc1ccc(N(C)S(=O)(=O)NCc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C25H35N3O5S/c1-4-15-27(2)16-7-5-6-8-17-31-23-12-10-22(11-13-23)28(3)34(29,30)26-19-21-9-14-24-25(18-21)33-20-32-24/h4,9-14,18,26H,1,5-8,15-17,19-20H2,2-3H3
InChIKeyOWCXICJGDHYOMJ-UHFFFAOYSA-N
MW489.64 g/mol
LogP3.94
Rot. Bonds15

About 5-[[[methyl-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]sulfamoyl]amino]methyl]-1,3-benzodioxole

5-[[[methyl-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]sulfamoyl]amino]methyl]-1,3-benzodioxole (PubChem CID 68614646) has the molecular formula C25H35N3O5S and a molecular weight of 489.64 g/mol. Its IUPAC name is 5-[[[methyl-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]sulfamoyl]amino]methyl]-1,3-benzodioxole.

Molecular Properties

Compound Name5-[[[methyl-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]sulfamoyl]amino]methyl]-1,3-benzodioxole
PubChem CID68614646
Molecular FormulaC25H35N3O5S
Molecular Weight489.64 g/mol
Exact Mass489.23
IUPAC Name5-[[[methyl-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]sulfamoyl]amino]methyl]-1,3-benzodioxole
SMILESC=CCN(C)CCCCCCOc1ccc(N(C)S(=O)(=O)NCc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C25H35N3O5S/c1-4-15-27(2)16-7-5-6-8-17-31-23-12-10-22(11-13-23)28(3)34(29,30)26-19-21-9-14-24-25(18-21)33-20-32-24/h4,9-14,18,26H,1,5-8,15-17,19-20H2,2-3H3
InChIKeyOWCXICJGDHYOMJ-UHFFFAOYSA-N
XLogP3.94
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.64
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[[methyl-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]sulfamoyl]amino]methyl]-1,3-benzodioxole?
The IUPAC name of 5-[[[methyl-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]sulfamoyl]amino]methyl]-1,3-benzodioxole (CID 68614646) is 5-[[[methyl-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]sulfamoyl]amino]methyl]-1,3-benzodioxole.
What is the SMILES notation for 5-[[[methyl-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]sulfamoyl]amino]methyl]-1,3-benzodioxole?
The canonical SMILES for 5-[[[methyl-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]sulfamoyl]amino]methyl]-1,3-benzodioxole is C=CCN(C)CCCCCCOc1ccc(N(C)S(=O)(=O)NCc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of 5-[[[methyl-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]sulfamoyl]amino]methyl]-1,3-benzodioxole?
The InChIKey is OWCXICJGDHYOMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O5S/c1-4-15-27(2)16-7-5-6-8-17-31-23-12-10-22(11-13-23)28(3)34(29,30)26-19-21-9-14-24-25(18-21)33-20-32-24/h4,9-14,18,26H,1,5-8,15-17,19-20H2,2-3H3.
What are the key properties of 5-[[[methyl-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]sulfamoyl]amino]methyl]-1,3-benzodioxole?
5-[[[methyl-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]sulfamoyl]amino]methyl]-1,3-benzodioxole has a molecular weight of 489.64 g/mol, XLogP of 3.94, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[methyl-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]sulfamoyl]amino]methyl]-1,3-benzodioxole is sourced from PubChem (CID 68614646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).