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

C16H17N3O5S — CID 2206548

IUPAC1-(1,3-benzodioxol-5-yl)-3-[4-(ethylsulfamoyl)phenyl]urea
SMILESCCNS(=O)(=O)c1ccc(NC(=O)Nc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C16H17N3O5S/c1-2-17-25(21,22)13-6-3-11(4-7-13)18-16(20)19-12-5-8-14-15(9-12)24-10-23-14/h3-9,17H,2,10H2,1H3,(H2,18,19,20)
InChIKeyQMEDCVHXKLSJFO-UHFFFAOYSA-N
MW363.40 g/mol
LogP2.36
Rot. Bonds5

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

1-(1,3-benzodioxol-5-yl)-3-[4-(ethylsulfamoyl)phenyl]urea (PubChem CID 2206548) has the molecular formula C16H17N3O5S and a molecular weight of 363.40 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-[4-(ethylsulfamoyl)phenyl]urea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-3-[4-(ethylsulfamoyl)phenyl]urea
PubChem CID2206548
Molecular FormulaC16H17N3O5S
Molecular Weight363.40 g/mol
Exact Mass363.09
IUPAC Name1-(1,3-benzodioxol-5-yl)-3-[4-(ethylsulfamoyl)phenyl]urea
SMILESCCNS(=O)(=O)c1ccc(NC(=O)Nc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C16H17N3O5S/c1-2-17-25(21,22)13-6-3-11(4-7-13)18-16(20)19-12-5-8-14-15(9-12)24-10-23-14/h3-9,17H,2,10H2,1H3,(H2,18,19,20)
InChIKeyQMEDCVHXKLSJFO-UHFFFAOYSA-N
XLogP2.36
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.40
LogP ≤ 52.36
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-(ethylsulfamoyl)phenyl]urea?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[4-(ethylsulfamoyl)phenyl]urea (CID 2206548) is 1-(1,3-benzodioxol-5-yl)-3-[4-(ethylsulfamoyl)phenyl]urea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-[4-(ethylsulfamoyl)phenyl]urea?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-[4-(ethylsulfamoyl)phenyl]urea is CCNS(=O)(=O)c1ccc(NC(=O)Nc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-[4-(ethylsulfamoyl)phenyl]urea?
The InChIKey is QMEDCVHXKLSJFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O5S/c1-2-17-25(21,22)13-6-3-11(4-7-13)18-16(20)19-12-5-8-14-15(9-12)24-10-23-14/h3-9,17H,2,10H2,1H3,(H2,18,19,20).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-[4-(ethylsulfamoyl)phenyl]urea?
1-(1,3-benzodioxol-5-yl)-3-[4-(ethylsulfamoyl)phenyl]urea has a molecular weight of 363.40 g/mol, XLogP of 2.36, 5 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-(ethylsulfamoyl)phenyl]urea is sourced from PubChem (CID 2206548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).