1-[[3-(methylsulfonylmethyl)phenyl]methyl]-3-(1-phenylethyl)urea

C18H22N2O3S — CID 122160036

IUPAC1-[[3-(methylsulfonylmethyl)phenyl]methyl]-3-(1-phenylethyl)urea
SMILESCC(NC(=O)NCc1cccc(CS(C)(=O)=O)c1)c1ccccc1
InChIInChI=1S/C18H22N2O3S/c1-14(17-9-4-3-5-10-17)20-18(21)19-12-15-7-6-8-16(11-15)13-24(2,22)23/h3-11,14H,12-13H2,1-2H3,(H2,19,20,21)
InChIKeyBBIMTKBMNIOLFD-UHFFFAOYSA-N
MW346.45 g/mol
LogP2.79
Rot. Bonds6

About 1-[[3-(methylsulfonylmethyl)phenyl]methyl]-3-(1-phenylethyl)urea

1-[[3-(methylsulfonylmethyl)phenyl]methyl]-3-(1-phenylethyl)urea (PubChem CID 122160036) has the molecular formula C18H22N2O3S and a molecular weight of 346.45 g/mol. Its IUPAC name is 1-[[3-(methylsulfonylmethyl)phenyl]methyl]-3-(1-phenylethyl)urea.

Molecular Properties

Compound Name1-[[3-(methylsulfonylmethyl)phenyl]methyl]-3-(1-phenylethyl)urea
PubChem CID122160036
Molecular FormulaC18H22N2O3S
Molecular Weight346.45 g/mol
Exact Mass346.14
IUPAC Name1-[[3-(methylsulfonylmethyl)phenyl]methyl]-3-(1-phenylethyl)urea
SMILESCC(NC(=O)NCc1cccc(CS(C)(=O)=O)c1)c1ccccc1
InChIInChI=1S/C18H22N2O3S/c1-14(17-9-4-3-5-10-17)20-18(21)19-12-15-7-6-8-16(11-15)13-24(2,22)23/h3-11,14H,12-13H2,1-2H3,(H2,19,20,21)
InChIKeyBBIMTKBMNIOLFD-UHFFFAOYSA-N
XLogP2.79
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[[4-(methylsulfamoylmethyl)phenyl]methyl]-3-(1-phenylethyl)urea
CID 46486002
1-benzyl-3-[(1S)-1-(3-chlorophenyl)ethyl]urea
CID 27533669
1-[(4-chlorophenyl)methyl]-3-(1-phenylethyl)urea
CID 108899206
1-[(4-fluorophenyl)methyl]-3-(1-phenylethyl)urea
CID 51290878
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 3-(methylsulfonylmethyl)benzoate
CID 8836641
1-[(1R)-1-phenylethyl]-3-(pyridin-3-ylmethyl)urea
CID 9115545
1-benzyl-3-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]urea
CID 27533694
methyl 4-[(1-phenylethylcarbamoylamino)methyl]benzoate
CID 127567013
3-(benzylcarbamoylamino)-N-(1-phenylethyl)propanamide
CID 42698521
1-[1-[4-(diethylsulfamoyl)phenyl]ethyl]-3-[[3-(methanesulfonamido)phenyl]methyl]urea
CID 16608992
1-[2-(3-fluorophenyl)ethyl]-3-(1-phenylethyl)urea
CID 108901143
1-(1-phenylethyl)-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]urea
CID 42928204

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(methylsulfonylmethyl)phenyl]methyl]-3-(1-phenylethyl)urea?
The IUPAC name of 1-[[3-(methylsulfonylmethyl)phenyl]methyl]-3-(1-phenylethyl)urea (CID 122160036) is 1-[[3-(methylsulfonylmethyl)phenyl]methyl]-3-(1-phenylethyl)urea.
What is the SMILES notation for 1-[[3-(methylsulfonylmethyl)phenyl]methyl]-3-(1-phenylethyl)urea?
The canonical SMILES for 1-[[3-(methylsulfonylmethyl)phenyl]methyl]-3-(1-phenylethyl)urea is CC(NC(=O)NCc1cccc(CS(C)(=O)=O)c1)c1ccccc1.
What is the InChIKey of 1-[[3-(methylsulfonylmethyl)phenyl]methyl]-3-(1-phenylethyl)urea?
The InChIKey is BBIMTKBMNIOLFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3S/c1-14(17-9-4-3-5-10-17)20-18(21)19-12-15-7-6-8-16(11-15)13-24(2,22)23/h3-11,14H,12-13H2,1-2H3,(H2,19,20,21).
What are the key properties of 1-[[3-(methylsulfonylmethyl)phenyl]methyl]-3-(1-phenylethyl)urea?
1-[[3-(methylsulfonylmethyl)phenyl]methyl]-3-(1-phenylethyl)urea has a molecular weight of 346.45 g/mol, XLogP of 2.79, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(methylsulfonylmethyl)phenyl]methyl]-3-(1-phenylethyl)urea is sourced from PubChem (CID 122160036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).