1-benzyl-3-[3-(2-methylsulfonylethoxy)phenyl]urea

C17H20N2O4S — CID 60616101

IUPAC1-benzyl-3-[3-(2-methylsulfonylethoxy)phenyl]urea
SMILESCS(=O)(=O)CCOc1cccc(NC(=O)NCc2ccccc2)c1
InChIInChI=1S/C17H20N2O4S/c1-24(21,22)11-10-23-16-9-5-8-15(12-16)19-17(20)18-13-14-6-3-2-4-7-14/h2-9,12H,10-11,13H2,1H3,(H2,18,19,20)
InChIKeyDNQHCIBYTRMJKF-UHFFFAOYSA-N
MW348.42 g/mol
LogP2.43
Rot. Bonds7

About 1-benzyl-3-[3-(2-methylsulfonylethoxy)phenyl]urea

1-benzyl-3-[3-(2-methylsulfonylethoxy)phenyl]urea (PubChem CID 60616101) has the molecular formula C17H20N2O4S and a molecular weight of 348.42 g/mol. Its IUPAC name is 1-benzyl-3-[3-(2-methylsulfonylethoxy)phenyl]urea.

Molecular Properties

Compound Name1-benzyl-3-[3-(2-methylsulfonylethoxy)phenyl]urea
PubChem CID60616101
Molecular FormulaC17H20N2O4S
Molecular Weight348.42 g/mol
Exact Mass348.11
IUPAC Name1-benzyl-3-[3-(2-methylsulfonylethoxy)phenyl]urea
SMILESCS(=O)(=O)CCOc1cccc(NC(=O)NCc2ccccc2)c1
InChIInChI=1S/C17H20N2O4S/c1-24(21,22)11-10-23-16-9-5-8-15(12-16)19-17(20)18-13-14-6-3-2-4-7-14/h2-9,12H,10-11,13H2,1H3,(H2,18,19,20)
InChIKeyDNQHCIBYTRMJKF-UHFFFAOYSA-N
XLogP2.43
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(4-fluorophenyl)ethyl]-3-[3-(2-methylsulfonylethoxy)phenyl]urea
CID 60616240
N-[3-(2-methylsulfonylethoxy)phenyl]-2-phenylsulfanylacetamide
CID 47091982
1-[1-(2-methylphenyl)ethyl]-3-[3-(2-methylsulfonylethoxy)phenyl]urea
CID 60616401
1-[3-(2-methylsulfonylethoxy)phenyl]-3-[[(2R)-oxolan-2-yl]methyl]urea
CID 95299403
[3-[[3-[[(3-benzylsulfonyloxyphenyl)carbamoylamino]methyl]phenyl]methylcarbamoylamino]phenyl] phenylmethanesulfonate
CID 155661513
2-amino-3-methyl-N-[3-(2-methylsulfonylethoxy)phenyl]pentanamide
CID 119763991
3-(2-aminophenyl)-N-[3-(2-methylsulfonylethoxy)phenyl]propanamide;hydrochloride
CID 120610173
(7R)-N-[3-(2-methylsulfonylethoxy)phenyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 95633379
4-[[(3-methoxyphenyl)carbamoylamino]methyl]benzoic acid
CID 108869139
1-(3-methoxyphenyl)-3-[(4-methylphenyl)methyl]urea
CID 3785527
1-[3-(2-methylsulfonylethoxy)phenyl]ethanone
CID 60917043
2-[3-(thiophen-3-ylmethylcarbamoylamino)phenoxy]acetic acid
CID 63244370

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[3-(2-methylsulfonylethoxy)phenyl]urea?
The IUPAC name of 1-benzyl-3-[3-(2-methylsulfonylethoxy)phenyl]urea (CID 60616101) is 1-benzyl-3-[3-(2-methylsulfonylethoxy)phenyl]urea.
What is the SMILES notation for 1-benzyl-3-[3-(2-methylsulfonylethoxy)phenyl]urea?
The canonical SMILES for 1-benzyl-3-[3-(2-methylsulfonylethoxy)phenyl]urea is CS(=O)(=O)CCOc1cccc(NC(=O)NCc2ccccc2)c1.
What is the InChIKey of 1-benzyl-3-[3-(2-methylsulfonylethoxy)phenyl]urea?
The InChIKey is DNQHCIBYTRMJKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4S/c1-24(21,22)11-10-23-16-9-5-8-15(12-16)19-17(20)18-13-14-6-3-2-4-7-14/h2-9,12H,10-11,13H2,1H3,(H2,18,19,20).
What are the key properties of 1-benzyl-3-[3-(2-methylsulfonylethoxy)phenyl]urea?
1-benzyl-3-[3-(2-methylsulfonylethoxy)phenyl]urea has a molecular weight of 348.42 g/mol, XLogP of 2.43, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[3-(2-methylsulfonylethoxy)phenyl]urea is sourced from PubChem (CID 60616101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).