1-(2-chloroethyl)-3-[3-(dimethylsulfamoyl)phenyl]urea

C11H16ClN3O3S — CID 4558119

IUPAC1-(2-chloroethyl)-3-[3-(dimethylsulfamoyl)phenyl]urea
SMILESCN(C)S(=O)(=O)c1cccc(NC(=O)NCCCl)c1
InChIInChI=1S/C11H16ClN3O3S/c1-15(2)19(17,18)10-5-3-4-9(8-10)14-11(16)13-7-6-12/h3-5,8H,6-7H2,1-2H3,(H2,13,14,16)
InChIKeyPVKXOKSHWHPYPV-UHFFFAOYSA-N
MW305.79 g/mol
LogP1.30
Rot. Bonds5

About 1-(2-chloroethyl)-3-[3-(dimethylsulfamoyl)phenyl]urea

1-(2-chloroethyl)-3-[3-(dimethylsulfamoyl)phenyl]urea (PubChem CID 4558119) has the molecular formula C11H16ClN3O3S and a molecular weight of 305.79 g/mol. Its IUPAC name is 1-(2-chloroethyl)-3-[3-(dimethylsulfamoyl)phenyl]urea.

Molecular Properties

Compound Name1-(2-chloroethyl)-3-[3-(dimethylsulfamoyl)phenyl]urea
PubChem CID4558119
Molecular FormulaC11H16ClN3O3S
Molecular Weight305.79 g/mol
Exact Mass305.06
IUPAC Name1-(2-chloroethyl)-3-[3-(dimethylsulfamoyl)phenyl]urea
SMILESCN(C)S(=O)(=O)c1cccc(NC(=O)NCCCl)c1
InChIInChI=1S/C11H16ClN3O3S/c1-15(2)19(17,18)10-5-3-4-9(8-10)14-11(16)13-7-6-12/h3-5,8H,6-7H2,1-2H3,(H2,13,14,16)
InChIKeyPVKXOKSHWHPYPV-UHFFFAOYSA-N
XLogP1.30
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.79
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroethyl)-3-[3-(dimethylsulfamoyl)phenyl]urea?
The IUPAC name of 1-(2-chloroethyl)-3-[3-(dimethylsulfamoyl)phenyl]urea (CID 4558119) is 1-(2-chloroethyl)-3-[3-(dimethylsulfamoyl)phenyl]urea.
What is the SMILES notation for 1-(2-chloroethyl)-3-[3-(dimethylsulfamoyl)phenyl]urea?
The canonical SMILES for 1-(2-chloroethyl)-3-[3-(dimethylsulfamoyl)phenyl]urea is CN(C)S(=O)(=O)c1cccc(NC(=O)NCCCl)c1.
What is the InChIKey of 1-(2-chloroethyl)-3-[3-(dimethylsulfamoyl)phenyl]urea?
The InChIKey is PVKXOKSHWHPYPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClN3O3S/c1-15(2)19(17,18)10-5-3-4-9(8-10)14-11(16)13-7-6-12/h3-5,8H,6-7H2,1-2H3,(H2,13,14,16).
What are the key properties of 1-(2-chloroethyl)-3-[3-(dimethylsulfamoyl)phenyl]urea?
1-(2-chloroethyl)-3-[3-(dimethylsulfamoyl)phenyl]urea has a molecular weight of 305.79 g/mol, XLogP of 1.30, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroethyl)-3-[3-(dimethylsulfamoyl)phenyl]urea is sourced from PubChem (CID 4558119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).