1-(1,3-benzodioxol-5-yl)-3-[4-(methylsulfamoyl)phenyl]urea

C15H15N3O5S — CID 17298730

IUPAC1-(1,3-benzodioxol-5-yl)-3-[4-(methylsulfamoyl)phenyl]urea
SMILESCNS(=O)(=O)c1ccc(NC(=O)Nc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C15H15N3O5S/c1-16-24(20,21)12-5-2-10(3-6-12)17-15(19)18-11-4-7-13-14(8-11)23-9-22-13/h2-8,16H,9H2,1H3,(H2,17,18,19)
InChIKeyHKYGXOHTEUQMTC-UHFFFAOYSA-N
MW349.37 g/mol
LogP1.97
Rot. Bonds4

About 1-(1,3-benzodioxol-5-yl)-3-[4-(methylsulfamoyl)phenyl]urea

1-(1,3-benzodioxol-5-yl)-3-[4-(methylsulfamoyl)phenyl]urea (PubChem CID 17298730) has the molecular formula C15H15N3O5S and a molecular weight of 349.37 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-[4-(methylsulfamoyl)phenyl]urea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-3-[4-(methylsulfamoyl)phenyl]urea
PubChem CID17298730
Molecular FormulaC15H15N3O5S
Molecular Weight349.37 g/mol
Exact Mass349.07
IUPAC Name1-(1,3-benzodioxol-5-yl)-3-[4-(methylsulfamoyl)phenyl]urea
SMILESCNS(=O)(=O)c1ccc(NC(=O)Nc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C15H15N3O5S/c1-16-24(20,21)12-5-2-10(3-6-12)17-15(19)18-11-4-7-13-14(8-11)23-9-22-13/h2-8,16H,9H2,1H3,(H2,17,18,19)
InChIKeyHKYGXOHTEUQMTC-UHFFFAOYSA-N
XLogP1.97
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.37
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[4-(methylsulfamoyl)phenyl]urea?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[4-(methylsulfamoyl)phenyl]urea (CID 17298730) is 1-(1,3-benzodioxol-5-yl)-3-[4-(methylsulfamoyl)phenyl]urea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-[4-(methylsulfamoyl)phenyl]urea?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-[4-(methylsulfamoyl)phenyl]urea is CNS(=O)(=O)c1ccc(NC(=O)Nc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-[4-(methylsulfamoyl)phenyl]urea?
The InChIKey is HKYGXOHTEUQMTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O5S/c1-16-24(20,21)12-5-2-10(3-6-12)17-15(19)18-11-4-7-13-14(8-11)23-9-22-13/h2-8,16H,9H2,1H3,(H2,17,18,19).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-[4-(methylsulfamoyl)phenyl]urea?
1-(1,3-benzodioxol-5-yl)-3-[4-(methylsulfamoyl)phenyl]urea has a molecular weight of 349.37 g/mol, XLogP of 1.97, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-3-[4-(methylsulfamoyl)phenyl]urea is sourced from PubChem (CID 17298730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).