1-(2-chloro-5-methylsulfonylphenyl)-3-(4-methylphenyl)urea

C15H15ClN2O3S — CID 2116167

IUPAC1-(2-chloro-5-methylsulfonylphenyl)-3-(4-methylphenyl)urea
SMILESCc1ccc(NC(=O)Nc2cc(S(C)(=O)=O)ccc2Cl)cc1
InChIInChI=1S/C15H15ClN2O3S/c1-10-3-5-11(6-4-10)17-15(19)18-14-9-12(22(2,20)21)7-8-13(14)16/h3-9H,1-2H3,(H2,17,18,19)
InChIKeyPUOKWKNXLNSDMI-UHFFFAOYSA-N
MW338.82 g/mol
LogP3.70
Rot. Bonds3

About 1-(2-chloro-5-methylsulfonylphenyl)-3-(4-methylphenyl)urea

1-(2-chloro-5-methylsulfonylphenyl)-3-(4-methylphenyl)urea (PubChem CID 2116167) has the molecular formula C15H15ClN2O3S and a molecular weight of 338.82 g/mol. Its IUPAC name is 1-(2-chloro-5-methylsulfonylphenyl)-3-(4-methylphenyl)urea.

Molecular Properties

Compound Name1-(2-chloro-5-methylsulfonylphenyl)-3-(4-methylphenyl)urea
PubChem CID2116167
Molecular FormulaC15H15ClN2O3S
Molecular Weight338.82 g/mol
Exact Mass338.05
IUPAC Name1-(2-chloro-5-methylsulfonylphenyl)-3-(4-methylphenyl)urea
SMILESCc1ccc(NC(=O)Nc2cc(S(C)(=O)=O)ccc2Cl)cc1
InChIInChI=1S/C15H15ClN2O3S/c1-10-3-5-11(6-4-10)17-15(19)18-14-9-12(22(2,20)21)7-8-13(14)16/h3-9H,1-2H3,(H2,17,18,19)
InChIKeyPUOKWKNXLNSDMI-UHFFFAOYSA-N
XLogP3.70
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.82
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-5-methylsulfonylphenyl)-3-(4-methylphenyl)urea?
The IUPAC name of 1-(2-chloro-5-methylsulfonylphenyl)-3-(4-methylphenyl)urea (CID 2116167) is 1-(2-chloro-5-methylsulfonylphenyl)-3-(4-methylphenyl)urea.
What is the SMILES notation for 1-(2-chloro-5-methylsulfonylphenyl)-3-(4-methylphenyl)urea?
The canonical SMILES for 1-(2-chloro-5-methylsulfonylphenyl)-3-(4-methylphenyl)urea is Cc1ccc(NC(=O)Nc2cc(S(C)(=O)=O)ccc2Cl)cc1.
What is the InChIKey of 1-(2-chloro-5-methylsulfonylphenyl)-3-(4-methylphenyl)urea?
The InChIKey is PUOKWKNXLNSDMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2O3S/c1-10-3-5-11(6-4-10)17-15(19)18-14-9-12(22(2,20)21)7-8-13(14)16/h3-9H,1-2H3,(H2,17,18,19).
What are the key properties of 1-(2-chloro-5-methylsulfonylphenyl)-3-(4-methylphenyl)urea?
1-(2-chloro-5-methylsulfonylphenyl)-3-(4-methylphenyl)urea has a molecular weight of 338.82 g/mol, XLogP of 3.70, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-5-methylsulfonylphenyl)-3-(4-methylphenyl)urea is sourced from PubChem (CID 2116167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).