1-(oxan-4-ylmethyl)-3-[4-(propylsulfamoyl)phenyl]urea

C16H25N3O4S — CID 72936639

IUPAC1-(oxan-4-ylmethyl)-3-[4-(propylsulfamoyl)phenyl]urea
SMILESCCCNS(=O)(=O)c1ccc(NC(=O)NCC2CCOCC2)cc1
InChIInChI=1S/C16H25N3O4S/c1-2-9-18-24(21,22)15-5-3-14(4-6-15)19-16(20)17-12-13-7-10-23-11-8-13/h3-6,13,18H,2,7-12H2,1H3,(H2,17,19,20)
InChIKeySHYSYZDHWVSJFB-UHFFFAOYSA-N
MW355.46 g/mol
LogP1.92
Rot. Bonds7

About 1-(oxan-4-ylmethyl)-3-[4-(propylsulfamoyl)phenyl]urea

1-(oxan-4-ylmethyl)-3-[4-(propylsulfamoyl)phenyl]urea (PubChem CID 72936639) has the molecular formula C16H25N3O4S and a molecular weight of 355.46 g/mol. Its IUPAC name is 1-(oxan-4-ylmethyl)-3-[4-(propylsulfamoyl)phenyl]urea.

Molecular Properties

Compound Name1-(oxan-4-ylmethyl)-3-[4-(propylsulfamoyl)phenyl]urea
PubChem CID72936639
Molecular FormulaC16H25N3O4S
Molecular Weight355.46 g/mol
Exact Mass355.16
IUPAC Name1-(oxan-4-ylmethyl)-3-[4-(propylsulfamoyl)phenyl]urea
SMILESCCCNS(=O)(=O)c1ccc(NC(=O)NCC2CCOCC2)cc1
InChIInChI=1S/C16H25N3O4S/c1-2-9-18-24(21,22)15-5-3-14(4-6-15)19-16(20)17-12-13-7-10-23-11-8-13/h3-6,13,18H,2,7-12H2,1H3,(H2,17,19,20)
InChIKeySHYSYZDHWVSJFB-UHFFFAOYSA-N
XLogP1.92
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(oxan-4-ylmethyl)-3-[4-(propylsulfamoyl)phenyl]urea?
The IUPAC name of 1-(oxan-4-ylmethyl)-3-[4-(propylsulfamoyl)phenyl]urea (CID 72936639) is 1-(oxan-4-ylmethyl)-3-[4-(propylsulfamoyl)phenyl]urea.
What is the SMILES notation for 1-(oxan-4-ylmethyl)-3-[4-(propylsulfamoyl)phenyl]urea?
The canonical SMILES for 1-(oxan-4-ylmethyl)-3-[4-(propylsulfamoyl)phenyl]urea is CCCNS(=O)(=O)c1ccc(NC(=O)NCC2CCOCC2)cc1.
What is the InChIKey of 1-(oxan-4-ylmethyl)-3-[4-(propylsulfamoyl)phenyl]urea?
The InChIKey is SHYSYZDHWVSJFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O4S/c1-2-9-18-24(21,22)15-5-3-14(4-6-15)19-16(20)17-12-13-7-10-23-11-8-13/h3-6,13,18H,2,7-12H2,1H3,(H2,17,19,20).
What are the key properties of 1-(oxan-4-ylmethyl)-3-[4-(propylsulfamoyl)phenyl]urea?
1-(oxan-4-ylmethyl)-3-[4-(propylsulfamoyl)phenyl]urea has a molecular weight of 355.46 g/mol, XLogP of 1.92, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxan-4-ylmethyl)-3-[4-(propylsulfamoyl)phenyl]urea is sourced from PubChem (CID 72936639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).