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

C12H18N2O3S — CID 4126910

IUPAC1-ethyl-3-[1-(4-methylsulfonylphenyl)ethyl]urea
SMILESCCNC(=O)NC(C)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C12H18N2O3S/c1-4-13-12(15)14-9(2)10-5-7-11(8-6-10)18(3,16)17/h5-9H,4H2,1-3H3,(H2,13,14,15)
InChIKeyVVDUXLDIZWTTDZ-UHFFFAOYSA-N
MW270.35 g/mol
LogP1.47
Rot. Bonds4

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

1-ethyl-3-[1-(4-methylsulfonylphenyl)ethyl]urea (PubChem CID 4126910) has the molecular formula C12H18N2O3S and a molecular weight of 270.35 g/mol. Its IUPAC name is 1-ethyl-3-[1-(4-methylsulfonylphenyl)ethyl]urea.

Molecular Properties

Compound Name1-ethyl-3-[1-(4-methylsulfonylphenyl)ethyl]urea
PubChem CID4126910
Molecular FormulaC12H18N2O3S
Molecular Weight270.35 g/mol
Exact Mass270.10
IUPAC Name1-ethyl-3-[1-(4-methylsulfonylphenyl)ethyl]urea
SMILESCCNC(=O)NC(C)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C12H18N2O3S/c1-4-13-12(15)14-9(2)10-5-7-11(8-6-10)18(3,16)17/h5-9H,4H2,1-3H3,(H2,13,14,15)
InChIKeyVVDUXLDIZWTTDZ-UHFFFAOYSA-N
XLogP1.47
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(1S)-1-(4-methylsulfonylphenyl)ethyl]-3-propylurea
CID 94211375
N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]propanamide
CID 92510485
3-[1-(4-methylsulfonylphenyl)ethylcarbamoylamino]-N-propylpropanamide
CID 55924438
1-[(1R)-1-(4-chlorophenyl)ethyl]-3-ethylurea
CID 94700038
1-(1-cyclopropylethyl)-3-[1-(4-methylsulfonylphenyl)ethyl]urea
CID 134001825
1-(4-methylphenyl)-3-[(1S)-1-(4-methylsulfonylphenyl)ethyl]urea
CID 27734788
1-[2-(2,4-dimethylphenyl)ethyl]-3-[(1S)-1-(4-methylsulfonylphenyl)ethyl]urea
CID 52520679
1-[2-(2,4-dimethylphenyl)ethyl]-3-[(1R)-1-(4-methylsulfonylphenyl)ethyl]urea
CID 52520681
(2S)-2-amino-N-[1-(4-methylsulfonylphenyl)ethyl]pentanamide
CID 107569368
(2S)-2-amino-3-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]pentanamide
CID 61252821
(2R)-2-amino-N-[1-(4-methylsulfonylphenyl)ethyl]propanamide;hydrochloride
CID 119274664
1-(2-ethoxyphenyl)-3-[1-(4-methylsulfonylphenyl)ethyl]urea
CID 86987230

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[1-(4-methylsulfonylphenyl)ethyl]urea?
The IUPAC name of 1-ethyl-3-[1-(4-methylsulfonylphenyl)ethyl]urea (CID 4126910) is 1-ethyl-3-[1-(4-methylsulfonylphenyl)ethyl]urea.
What is the SMILES notation for 1-ethyl-3-[1-(4-methylsulfonylphenyl)ethyl]urea?
The canonical SMILES for 1-ethyl-3-[1-(4-methylsulfonylphenyl)ethyl]urea is CCNC(=O)NC(C)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 1-ethyl-3-[1-(4-methylsulfonylphenyl)ethyl]urea?
The InChIKey is VVDUXLDIZWTTDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3S/c1-4-13-12(15)14-9(2)10-5-7-11(8-6-10)18(3,16)17/h5-9H,4H2,1-3H3,(H2,13,14,15).
What are the key properties of 1-ethyl-3-[1-(4-methylsulfonylphenyl)ethyl]urea?
1-ethyl-3-[1-(4-methylsulfonylphenyl)ethyl]urea has a molecular weight of 270.35 g/mol, XLogP of 1.47, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[1-(4-methylsulfonylphenyl)ethyl]urea is sourced from PubChem (CID 4126910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).