3-benzyl-1-methyl-1-[1-(4-methylsulfonylphenyl)ethyl]urea

C18H22N2O3S — CID 134040552

IUPAC3-benzyl-1-methyl-1-[1-(4-methylsulfonylphenyl)ethyl]urea
SMILESCC(c1ccc(S(C)(=O)=O)cc1)N(C)C(=O)NCc1ccccc1
InChIInChI=1S/C18H22N2O3S/c1-14(16-9-11-17(12-10-16)24(3,22)23)20(2)18(21)19-13-15-7-5-4-6-8-15/h4-12,14H,13H2,1-3H3,(H,19,21)
InChIKeyBBRCRVZPFOMHCD-UHFFFAOYSA-N
MW346.45 g/mol
LogP2.99
Rot. Bonds5

About 3-benzyl-1-methyl-1-[1-(4-methylsulfonylphenyl)ethyl]urea

3-benzyl-1-methyl-1-[1-(4-methylsulfonylphenyl)ethyl]urea (PubChem CID 134040552) has the molecular formula C18H22N2O3S and a molecular weight of 346.45 g/mol. Its IUPAC name is 3-benzyl-1-methyl-1-[1-(4-methylsulfonylphenyl)ethyl]urea.

Molecular Properties

Compound Name3-benzyl-1-methyl-1-[1-(4-methylsulfonylphenyl)ethyl]urea
PubChem CID134040552
Molecular FormulaC18H22N2O3S
Molecular Weight346.45 g/mol
Exact Mass346.14
IUPAC Name3-benzyl-1-methyl-1-[1-(4-methylsulfonylphenyl)ethyl]urea
SMILESCC(c1ccc(S(C)(=O)=O)cc1)N(C)C(=O)NCc1ccccc1
InChIInChI=1S/C18H22N2O3S/c1-14(16-9-11-17(12-10-16)24(3,22)23)20(2)18(21)19-13-15-7-5-4-6-8-15/h4-12,14H,13H2,1-3H3,(H,19,21)
InChIKeyBBRCRVZPFOMHCD-UHFFFAOYSA-N
XLogP2.99
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]benzamide
CID 75870184
3-[(1R)-1-(4-ethylphenyl)ethyl]-1-methyl-1-[(1R)-1-(4-methylsulfonylphenyl)ethyl]urea
CID 100657764
3-[1-(4-ethylphenyl)ethyl]-1-methyl-1-[1-(4-methylsulfonylphenyl)ethyl]urea
CID 119032263
N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]-4-phenoxybenzamide
CID 42945823
N-methyl-4-methylsulfonyl-N-[1-(4-methylsulfonylphenyl)ethyl]benzamide
CID 42945819
1-methyl-1-[1-(4-methylsulfonylphenyl)ethyl]-3-pyridin-2-ylurea
CID 71940347
3-(3,3-diphenylpropyl)-1-methyl-1-[1-(4-sulfamoylphenyl)ethyl]urea
CID 43074821
N-benzyl-2-(4-methylsulfonylphenyl)acetamide
CID 110771278
1-methyl-1-[1-(4-methylsulfonylphenyl)ethyl]-3-[[5-(phenoxymethyl)furan-2-carbonyl]amino]urea
CID 55578046
N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]-3-phenoxypropanamide
CID 75870195
1-methyl-3-[2-(3-methylphenoxy)ethyl]-1-[(1S)-1-(4-methylsulfonylphenyl)ethyl]urea
CID 38213707
1-methyl-3-[(2-methylphenyl)methyl]-1-(1-phenylethyl)urea
CID 86914055

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-methyl-1-[1-(4-methylsulfonylphenyl)ethyl]urea?
The IUPAC name of 3-benzyl-1-methyl-1-[1-(4-methylsulfonylphenyl)ethyl]urea (CID 134040552) is 3-benzyl-1-methyl-1-[1-(4-methylsulfonylphenyl)ethyl]urea.
What is the SMILES notation for 3-benzyl-1-methyl-1-[1-(4-methylsulfonylphenyl)ethyl]urea?
The canonical SMILES for 3-benzyl-1-methyl-1-[1-(4-methylsulfonylphenyl)ethyl]urea is CC(c1ccc(S(C)(=O)=O)cc1)N(C)C(=O)NCc1ccccc1.
What is the InChIKey of 3-benzyl-1-methyl-1-[1-(4-methylsulfonylphenyl)ethyl]urea?
The InChIKey is BBRCRVZPFOMHCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3S/c1-14(16-9-11-17(12-10-16)24(3,22)23)20(2)18(21)19-13-15-7-5-4-6-8-15/h4-12,14H,13H2,1-3H3,(H,19,21).
What are the key properties of 3-benzyl-1-methyl-1-[1-(4-methylsulfonylphenyl)ethyl]urea?
3-benzyl-1-methyl-1-[1-(4-methylsulfonylphenyl)ethyl]urea has a molecular weight of 346.45 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1-methyl-1-[1-(4-methylsulfonylphenyl)ethyl]urea is sourced from PubChem (CID 134040552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).