3-(2-chlorophenyl)-1-[(4-methylphenyl)sulfonylamino]-1-propylurea

C17H20ClN3O3S — CID 139644904

IUPAC3-(2-chlorophenyl)-1-[(4-methylphenyl)sulfonylamino]-1-propylurea
SMILESCCCN(NS(=O)(=O)c1ccc(C)cc1)C(=O)Nc1ccccc1Cl
InChIInChI=1S/C17H20ClN3O3S/c1-3-12-21(17(22)19-16-7-5-4-6-15(16)18)20-25(23,24)14-10-8-13(2)9-11-14/h4-11,20H,3,12H2,1-2H3,(H,19,22)
InChIKeyXBWXPDWYYOSHQA-UHFFFAOYSA-N
MW381.89 g/mol
LogP3.79
Rot. Bonds6

About 3-(2-chlorophenyl)-1-[(4-methylphenyl)sulfonylamino]-1-propylurea

3-(2-chlorophenyl)-1-[(4-methylphenyl)sulfonylamino]-1-propylurea (PubChem CID 139644904) has the molecular formula C17H20ClN3O3S and a molecular weight of 381.89 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-1-[(4-methylphenyl)sulfonylamino]-1-propylurea.

Molecular Properties

Compound Name3-(2-chlorophenyl)-1-[(4-methylphenyl)sulfonylamino]-1-propylurea
PubChem CID139644904
Molecular FormulaC17H20ClN3O3S
Molecular Weight381.89 g/mol
Exact Mass381.09
IUPAC Name3-(2-chlorophenyl)-1-[(4-methylphenyl)sulfonylamino]-1-propylurea
SMILESCCCN(NS(=O)(=O)c1ccc(C)cc1)C(=O)Nc1ccccc1Cl
InChIInChI=1S/C17H20ClN3O3S/c1-3-12-21(17(22)19-16-7-5-4-6-15(16)18)20-25(23,24)14-10-8-13(2)9-11-14/h4-11,20H,3,12H2,1-2H3,(H,19,22)
InChIKeyXBWXPDWYYOSHQA-UHFFFAOYSA-N
XLogP3.79
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.89
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-1-[(4-methylphenyl)sulfonylamino]-1-propylurea?
The IUPAC name of 3-(2-chlorophenyl)-1-[(4-methylphenyl)sulfonylamino]-1-propylurea (CID 139644904) is 3-(2-chlorophenyl)-1-[(4-methylphenyl)sulfonylamino]-1-propylurea.
What is the SMILES notation for 3-(2-chlorophenyl)-1-[(4-methylphenyl)sulfonylamino]-1-propylurea?
The canonical SMILES for 3-(2-chlorophenyl)-1-[(4-methylphenyl)sulfonylamino]-1-propylurea is CCCN(NS(=O)(=O)c1ccc(C)cc1)C(=O)Nc1ccccc1Cl.
What is the InChIKey of 3-(2-chlorophenyl)-1-[(4-methylphenyl)sulfonylamino]-1-propylurea?
The InChIKey is XBWXPDWYYOSHQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3O3S/c1-3-12-21(17(22)19-16-7-5-4-6-15(16)18)20-25(23,24)14-10-8-13(2)9-11-14/h4-11,20H,3,12H2,1-2H3,(H,19,22).
What are the key properties of 3-(2-chlorophenyl)-1-[(4-methylphenyl)sulfonylamino]-1-propylurea?
3-(2-chlorophenyl)-1-[(4-methylphenyl)sulfonylamino]-1-propylurea has a molecular weight of 381.89 g/mol, XLogP of 3.79, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-1-[(4-methylphenyl)sulfonylamino]-1-propylurea is sourced from PubChem (CID 139644904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).