1-benzyl-3-[3-[4-(dimethylsulfamoyl)phenyl]propyl]urea

C19H25N3O3S — CID 118398403

IUPAC1-benzyl-3-[3-[4-(dimethylsulfamoyl)phenyl]propyl]urea
SMILESCN(C)S(=O)(=O)c1ccc(CCCNC(=O)NCc2ccccc2)cc1
InChIInChI=1S/C19H25N3O3S/c1-22(2)26(24,25)18-12-10-16(11-13-18)9-6-14-20-19(23)21-15-17-7-4-3-5-8-17/h3-5,7-8,10-13H,6,9,14-15H2,1-2H3,(H2,20,21,23)
InChIKeyKSUSDOKNULDMGS-UHFFFAOYSA-N
MW375.49 g/mol
LogP2.37
Rot. Bonds8

About 1-benzyl-3-[3-[4-(dimethylsulfamoyl)phenyl]propyl]urea

1-benzyl-3-[3-[4-(dimethylsulfamoyl)phenyl]propyl]urea (PubChem CID 118398403) has the molecular formula C19H25N3O3S and a molecular weight of 375.49 g/mol. Its IUPAC name is 1-benzyl-3-[3-[4-(dimethylsulfamoyl)phenyl]propyl]urea.

Molecular Properties

Compound Name1-benzyl-3-[3-[4-(dimethylsulfamoyl)phenyl]propyl]urea
PubChem CID118398403
Molecular FormulaC19H25N3O3S
Molecular Weight375.49 g/mol
Exact Mass375.16
IUPAC Name1-benzyl-3-[3-[4-(dimethylsulfamoyl)phenyl]propyl]urea
SMILESCN(C)S(=O)(=O)c1ccc(CCCNC(=O)NCc2ccccc2)cc1
InChIInChI=1S/C19H25N3O3S/c1-22(2)26(24,25)18-12-10-16(11-13-18)9-6-14-20-19(23)21-15-17-7-4-3-5-8-17/h3-5,7-8,10-13H,6,9,14-15H2,1-2H3,(H2,20,21,23)
InChIKeyKSUSDOKNULDMGS-UHFFFAOYSA-N
XLogP2.37
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.49
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[3-[4-(dimethylsulfamoyl)phenyl]propyl]urea?
The IUPAC name of 1-benzyl-3-[3-[4-(dimethylsulfamoyl)phenyl]propyl]urea (CID 118398403) is 1-benzyl-3-[3-[4-(dimethylsulfamoyl)phenyl]propyl]urea.
What is the SMILES notation for 1-benzyl-3-[3-[4-(dimethylsulfamoyl)phenyl]propyl]urea?
The canonical SMILES for 1-benzyl-3-[3-[4-(dimethylsulfamoyl)phenyl]propyl]urea is CN(C)S(=O)(=O)c1ccc(CCCNC(=O)NCc2ccccc2)cc1.
What is the InChIKey of 1-benzyl-3-[3-[4-(dimethylsulfamoyl)phenyl]propyl]urea?
The InChIKey is KSUSDOKNULDMGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O3S/c1-22(2)26(24,25)18-12-10-16(11-13-18)9-6-14-20-19(23)21-15-17-7-4-3-5-8-17/h3-5,7-8,10-13H,6,9,14-15H2,1-2H3,(H2,20,21,23).
What are the key properties of 1-benzyl-3-[3-[4-(dimethylsulfamoyl)phenyl]propyl]urea?
1-benzyl-3-[3-[4-(dimethylsulfamoyl)phenyl]propyl]urea has a molecular weight of 375.49 g/mol, XLogP of 2.37, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[3-[4-(dimethylsulfamoyl)phenyl]propyl]urea is sourced from PubChem (CID 118398403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).