1-[(4-ethylsulfonylphenyl)methyl]-3-propylurea

C13H20N2O3S — CID 110775349

IUPAC1-[(4-ethylsulfonylphenyl)methyl]-3-propylurea
SMILESCCCNC(=O)NCc1ccc(S(=O)(=O)CC)cc1
InChIInChI=1S/C13H20N2O3S/c1-3-9-14-13(16)15-10-11-5-7-12(8-6-11)19(17,18)4-2/h5-8H,3-4,9-10H2,1-2H3,(H2,14,15,16)
InChIKeyDVHJLQODDNYVOG-UHFFFAOYSA-N
MW284.38 g/mol
LogP1.69
Rot. Bonds6

About 1-[(4-ethylsulfonylphenyl)methyl]-3-propylurea

1-[(4-ethylsulfonylphenyl)methyl]-3-propylurea (PubChem CID 110775349) has the molecular formula C13H20N2O3S and a molecular weight of 284.38 g/mol. Its IUPAC name is 1-[(4-ethylsulfonylphenyl)methyl]-3-propylurea.

Molecular Properties

Compound Name1-[(4-ethylsulfonylphenyl)methyl]-3-propylurea
PubChem CID110775349
Molecular FormulaC13H20N2O3S
Molecular Weight284.38 g/mol
Exact Mass284.12
IUPAC Name1-[(4-ethylsulfonylphenyl)methyl]-3-propylurea
SMILESCCCNC(=O)NCc1ccc(S(=O)(=O)CC)cc1
InChIInChI=1S/C13H20N2O3S/c1-3-9-14-13(16)15-10-11-5-7-12(8-6-11)19(17,18)4-2/h5-8H,3-4,9-10H2,1-2H3,(H2,14,15,16)
InChIKeyDVHJLQODDNYVOG-UHFFFAOYSA-N
XLogP1.69
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-amino-3-[(4-ethylsulfonylphenyl)methyl]urea
CID 115192674
1-[(4-ethylsulfonylphenyl)methyl]-3-propan-2-ylurea
CID 110775350
N-[(4-ethylsulfonylphenyl)methyl]carbamoyl chloride
CID 115194677
N-[(4-ethylsulfonylphenyl)methyl]-2-oxopropanamide
CID 115175667
1-[(4-methoxyphenyl)methyl]-3-propylurea
CID 41355184
1-[(4-butan-2-ylphenyl)methyl]-3-propylurea
CID 110774875
3-[(4-methylphenyl)methylcarbamoylamino]-N-propylpropanamide
CID 47322497
1-ethyl-3-[(4-sulfamoylphenyl)methyl]urea
CID 24685233
1-[(4-propan-2-yloxyphenyl)methyl]-3-propylurea
CID 47218923
1-[(4-ethylsulfonylphenyl)methyl]-3-(3-iodophenyl)urea
CID 166202270
1-[(4-methylphenyl)methyl]-3-pentylurea
CID 3834489
benzyl N-[(4-ethylsulfonylphenyl)methyl]carbamate
CID 110784595

Frequently Asked Questions

What is the IUPAC name of 1-[(4-ethylsulfonylphenyl)methyl]-3-propylurea?
The IUPAC name of 1-[(4-ethylsulfonylphenyl)methyl]-3-propylurea (CID 110775349) is 1-[(4-ethylsulfonylphenyl)methyl]-3-propylurea.
What is the SMILES notation for 1-[(4-ethylsulfonylphenyl)methyl]-3-propylurea?
The canonical SMILES for 1-[(4-ethylsulfonylphenyl)methyl]-3-propylurea is CCCNC(=O)NCc1ccc(S(=O)(=O)CC)cc1.
What is the InChIKey of 1-[(4-ethylsulfonylphenyl)methyl]-3-propylurea?
The InChIKey is DVHJLQODDNYVOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3S/c1-3-9-14-13(16)15-10-11-5-7-12(8-6-11)19(17,18)4-2/h5-8H,3-4,9-10H2,1-2H3,(H2,14,15,16).
What are the key properties of 1-[(4-ethylsulfonylphenyl)methyl]-3-propylurea?
1-[(4-ethylsulfonylphenyl)methyl]-3-propylurea has a molecular weight of 284.38 g/mol, XLogP of 1.69, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-ethylsulfonylphenyl)methyl]-3-propylurea is sourced from PubChem (CID 110775349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).