1-[4-[[3-(4-fluorophenyl)phenyl]sulfonylmethyl]phenyl]-3-(2-methylphenyl)urea

C27H23FN2O3S — CID 158960493

IUPAC1-[4-[[3-(4-fluorophenyl)phenyl]sulfonylmethyl]phenyl]-3-(2-methylphenyl)urea
SMILESCc1ccccc1NC(=O)Nc1ccc(CS(=O)(=O)c2cccc(-c3ccc(F)cc3)c2)cc1
InChIInChI=1S/C27H23FN2O3S/c1-19-5-2-3-8-26(19)30-27(31)29-24-15-9-20(10-16-24)18-34(32,33)25-7-4-6-22(17-25)21-11-13-23(28)14-12-21/h2-17H,18H2,1H3,(H2,29,30,31)
InChIKeyJMODYRRPXQVMPY-UHFFFAOYSA-N
MW474.56 g/mol
LogP6.42
Rot. Bonds6

About 1-[4-[[3-(4-fluorophenyl)phenyl]sulfonylmethyl]phenyl]-3-(2-methylphenyl)urea

1-[4-[[3-(4-fluorophenyl)phenyl]sulfonylmethyl]phenyl]-3-(2-methylphenyl)urea (PubChem CID 158960493) has the molecular formula C27H23FN2O3S and a molecular weight of 474.56 g/mol. Its IUPAC name is 1-[4-[[3-(4-fluorophenyl)phenyl]sulfonylmethyl]phenyl]-3-(2-methylphenyl)urea.

Molecular Properties

Compound Name1-[4-[[3-(4-fluorophenyl)phenyl]sulfonylmethyl]phenyl]-3-(2-methylphenyl)urea
PubChem CID158960493
Molecular FormulaC27H23FN2O3S
Molecular Weight474.56 g/mol
Exact Mass474.14
IUPAC Name1-[4-[[3-(4-fluorophenyl)phenyl]sulfonylmethyl]phenyl]-3-(2-methylphenyl)urea
SMILESCc1ccccc1NC(=O)Nc1ccc(CS(=O)(=O)c2cccc(-c3ccc(F)cc3)c2)cc1
InChIInChI=1S/C27H23FN2O3S/c1-19-5-2-3-8-26(19)30-27(31)29-24-15-9-20(10-16-24)18-34(32,33)25-7-4-6-22(17-25)21-11-13-23(28)14-12-21/h2-17H,18H2,1H3,(H2,29,30,31)
InChIKeyJMODYRRPXQVMPY-UHFFFAOYSA-N
XLogP6.42
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.56
LogP ≤ 56.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-[[3-(4-fluorophenyl)phenyl]sulfonylmethyl]-3-methylphenyl]-3-phenylurea
CID 160592836
1-[4-(aminomethyl)phenyl]-3-(5-fluoro-2-methylphenyl)urea
CID 43133007
N-(4-fluorophenyl)-N'-(2-methylphenyl)oxamide
CID 44998554
1-[4-(chloromethyl)phenyl]-3-(2-methylphenyl)urea
CID 22459222
N-(4-fluorophenyl)-N'-(2-methylphenyl)propanediamide
CID 108952924
1-(2-methylphenyl)-3-[3-[(2-methylphenyl)carbamoylamino]phenyl]urea
CID 1110848
1-[3-[(4-chlorophenyl)methylsulfonyl]-4-methylphenyl]-3-(2,3-dimethylphenyl)urea
CID 159707443
1-(3,4-dimethylphenyl)-3-(2-methylphenyl)urea
CID 19165586
1-(2-carbamothioyl-3-methylphenyl)-3-(4-fluorophenyl)urea
CID 107798932
N-(4-fluorophenyl)-3-[(2-methylphenyl)methylsulfamoyl]benzamide
CID 109064559
1-(2-ethoxyphenyl)-3-(4-phenylphenyl)urea
CID 108867158
1-(4-fluorophenyl)-3-[2-(hydroxymethyl)phenyl]urea
CID 61497811

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[3-(4-fluorophenyl)phenyl]sulfonylmethyl]phenyl]-3-(2-methylphenyl)urea?
The IUPAC name of 1-[4-[[3-(4-fluorophenyl)phenyl]sulfonylmethyl]phenyl]-3-(2-methylphenyl)urea (CID 158960493) is 1-[4-[[3-(4-fluorophenyl)phenyl]sulfonylmethyl]phenyl]-3-(2-methylphenyl)urea.
What is the SMILES notation for 1-[4-[[3-(4-fluorophenyl)phenyl]sulfonylmethyl]phenyl]-3-(2-methylphenyl)urea?
The canonical SMILES for 1-[4-[[3-(4-fluorophenyl)phenyl]sulfonylmethyl]phenyl]-3-(2-methylphenyl)urea is Cc1ccccc1NC(=O)Nc1ccc(CS(=O)(=O)c2cccc(-c3ccc(F)cc3)c2)cc1.
What is the InChIKey of 1-[4-[[3-(4-fluorophenyl)phenyl]sulfonylmethyl]phenyl]-3-(2-methylphenyl)urea?
The InChIKey is JMODYRRPXQVMPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN2O3S/c1-19-5-2-3-8-26(19)30-27(31)29-24-15-9-20(10-16-24)18-34(32,33)25-7-4-6-22(17-25)21-11-13-23(28)14-12-21/h2-17H,18H2,1H3,(H2,29,30,31).
What are the key properties of 1-[4-[[3-(4-fluorophenyl)phenyl]sulfonylmethyl]phenyl]-3-(2-methylphenyl)urea?
1-[4-[[3-(4-fluorophenyl)phenyl]sulfonylmethyl]phenyl]-3-(2-methylphenyl)urea has a molecular weight of 474.56 g/mol, XLogP of 6.42, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[3-(4-fluorophenyl)phenyl]sulfonylmethyl]phenyl]-3-(2-methylphenyl)urea is sourced from PubChem (CID 158960493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).