1-[(1S)-1-(4-methylsulfonylphenyl)ethyl]-3-propylurea

C13H20N2O3S — CID 94211375

IUPAC1-[(1S)-1-(4-methylsulfonylphenyl)ethyl]-3-propylurea
SMILESCCCNC(=O)N[C@@H](C)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C13H20N2O3S/c1-4-9-14-13(16)15-10(2)11-5-7-12(8-6-11)19(3,17)18/h5-8,10H,4,9H2,1-3H3,(H2,14,15,16)/t10-/m0/s1
InChIKeySTJVAMSIYYTYMJ-JTQLQIEISA-N
MW284.38 g/mol
LogP1.86
Rot. Bonds5

About 1-[(1S)-1-(4-methylsulfonylphenyl)ethyl]-3-propylurea

1-[(1S)-1-(4-methylsulfonylphenyl)ethyl]-3-propylurea (PubChem CID 94211375) has the molecular formula C13H20N2O3S and a molecular weight of 284.38 g/mol. Its IUPAC name is 1-[(1S)-1-(4-methylsulfonylphenyl)ethyl]-3-propylurea.

Molecular Properties

Compound Name1-[(1S)-1-(4-methylsulfonylphenyl)ethyl]-3-propylurea
PubChem CID94211375
Molecular FormulaC13H20N2O3S
Molecular Weight284.38 g/mol
Exact Mass284.12
IUPAC Name1-[(1S)-1-(4-methylsulfonylphenyl)ethyl]-3-propylurea
SMILESCCCNC(=O)N[C@@H](C)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C13H20N2O3S/c1-4-9-14-13(16)15-10(2)11-5-7-12(8-6-11)19(3,17)18/h5-8,10H,4,9H2,1-3H3,(H2,14,15,16)/t10-/m0/s1
InChIKeySTJVAMSIYYTYMJ-JTQLQIEISA-N
XLogP1.86
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[1-(4-methylsulfonylphenyl)ethylcarbamoylamino]-N-propylpropanamide
CID 55924438
1-ethyl-3-[1-(4-methylsulfonylphenyl)ethyl]urea
CID 4126910
1-[(1R)-1-(4-ethylphenyl)ethyl]-3-propylurea
CID 94828358
N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]propanamide
CID 92510485
1-[2-(2,4-dimethylphenyl)ethyl]-3-[(1R)-1-(4-methylsulfonylphenyl)ethyl]urea
CID 52520681
1-[2-(2,4-dimethylphenyl)ethyl]-3-[(1S)-1-(4-methylsulfonylphenyl)ethyl]urea
CID 52520679
(2S)-2-amino-N-[1-(4-methylsulfonylphenyl)ethyl]pentanamide
CID 107569368
1-(2-ethoxyphenyl)-3-[1-(4-methylsulfonylphenyl)ethyl]urea
CID 86987230
1-(4-methylphenyl)-3-[(1S)-1-(4-methylsulfonylphenyl)ethyl]urea
CID 27734788
1-(1-cyclopropylethyl)-3-[1-(4-methylsulfonylphenyl)ethyl]urea
CID 134001825
1-[(1S)-1-(4-ethylphenyl)ethyl]-3-(2-ethylsulfonylethyl)urea
CID 95568330
(2S)-2-amino-N-[1-(4-methylsulfonylphenyl)ethyl]hexanamide
CID 103831127

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(4-methylsulfonylphenyl)ethyl]-3-propylurea?
The IUPAC name of 1-[(1S)-1-(4-methylsulfonylphenyl)ethyl]-3-propylurea (CID 94211375) is 1-[(1S)-1-(4-methylsulfonylphenyl)ethyl]-3-propylurea.
What is the SMILES notation for 1-[(1S)-1-(4-methylsulfonylphenyl)ethyl]-3-propylurea?
The canonical SMILES for 1-[(1S)-1-(4-methylsulfonylphenyl)ethyl]-3-propylurea is CCCNC(=O)N[C@@H](C)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 1-[(1S)-1-(4-methylsulfonylphenyl)ethyl]-3-propylurea?
The InChIKey is STJVAMSIYYTYMJ-JTQLQIEISA-N. The full InChI is InChI=1S/C13H20N2O3S/c1-4-9-14-13(16)15-10(2)11-5-7-12(8-6-11)19(3,17)18/h5-8,10H,4,9H2,1-3H3,(H2,14,15,16)/t10-/m0/s1.
What are the key properties of 1-[(1S)-1-(4-methylsulfonylphenyl)ethyl]-3-propylurea?
1-[(1S)-1-(4-methylsulfonylphenyl)ethyl]-3-propylurea has a molecular weight of 284.38 g/mol, XLogP of 1.86, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(4-methylsulfonylphenyl)ethyl]-3-propylurea is sourced from PubChem (CID 94211375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).