1-ethyl-3-(4-methylphenyl)sulfonyl-1-(2-pyridin-4-ylethyl)urea

C17H21N3O3S — CID 110755015

IUPAC1-ethyl-3-(4-methylphenyl)sulfonyl-1-(2-pyridin-4-ylethyl)urea
SMILESCCN(CCc1ccncc1)C(=O)NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H21N3O3S/c1-3-20(13-10-15-8-11-18-12-9-15)17(21)19-24(22,23)16-6-4-14(2)5-7-16/h4-9,11-12H,3,10,13H2,1-2H3,(H,19,21)
InChIKeyVVEZGQMTVHSOQC-UHFFFAOYSA-N
MW347.44 g/mol
LogP2.35
Rot. Bonds6

About 1-ethyl-3-(4-methylphenyl)sulfonyl-1-(2-pyridin-4-ylethyl)urea

1-ethyl-3-(4-methylphenyl)sulfonyl-1-(2-pyridin-4-ylethyl)urea (PubChem CID 110755015) has the molecular formula C17H21N3O3S and a molecular weight of 347.44 g/mol. Its IUPAC name is 1-ethyl-3-(4-methylphenyl)sulfonyl-1-(2-pyridin-4-ylethyl)urea.

Molecular Properties

Compound Name1-ethyl-3-(4-methylphenyl)sulfonyl-1-(2-pyridin-4-ylethyl)urea
PubChem CID110755015
Molecular FormulaC17H21N3O3S
Molecular Weight347.44 g/mol
Exact Mass347.13
IUPAC Name1-ethyl-3-(4-methylphenyl)sulfonyl-1-(2-pyridin-4-ylethyl)urea
SMILESCCN(CCc1ccncc1)C(=O)NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H21N3O3S/c1-3-20(13-10-15-8-11-18-12-9-15)17(21)19-24(22,23)16-6-4-14(2)5-7-16/h4-9,11-12H,3,10,13H2,1-2H3,(H,19,21)
InChIKeyVVEZGQMTVHSOQC-UHFFFAOYSA-N
XLogP2.35
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N,N,N'-triethyl-N'-(2-pyridin-4-ylethyl)oxamide
CID 108526067
3-(cyanomethyl)-1-ethyl-1-(2-pyridin-4-ylethyl)urea
CID 108864796
3-(4-bromophenyl)-1-ethyl-1-(2-pyridin-4-ylethyl)urea
CID 108869272
N-ethyl-3-methyl-N-(2-pyridin-4-ylethyl)-5-sulfamoylbenzamide
CID 110678066
3-(4-methylphenyl)sulfonyl-1,1-bis(prop-2-enyl)urea
CID 4628428
1-ethyl-3-[2-(4-fluorophenyl)ethyl]-1-(2-pyridin-4-ylethyl)urea
CID 108902141
1-ethyl-3-(2-fluorophenyl)-1-(2-pyridin-4-ylethyl)urea
CID 108866844
3-(4-chlorophenyl)sulfonyl-1-[(4-methylphenyl)methyl]-1-(pyridin-3-ylmethyl)urea
CID 17132732
3-[(E)-2-(2-bromophenyl)ethenyl]-1-ethyl-1-(2-pyridin-4-ylethyl)urea
CID 108905138
N'-ethyl-N'-(2-pyridin-4-ylethyl)-N-(2,4,6-trimethylphenyl)oxamide
CID 108512257
3-amino-N-ethyl-N-(2-pyridin-4-ylethyl)propanamide
CID 22692037
N-ethyl-N-(2-pyridin-4-ylethyl)pentanamide
CID 110755648

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(4-methylphenyl)sulfonyl-1-(2-pyridin-4-ylethyl)urea?
The IUPAC name of 1-ethyl-3-(4-methylphenyl)sulfonyl-1-(2-pyridin-4-ylethyl)urea (CID 110755015) is 1-ethyl-3-(4-methylphenyl)sulfonyl-1-(2-pyridin-4-ylethyl)urea.
What is the SMILES notation for 1-ethyl-3-(4-methylphenyl)sulfonyl-1-(2-pyridin-4-ylethyl)urea?
The canonical SMILES for 1-ethyl-3-(4-methylphenyl)sulfonyl-1-(2-pyridin-4-ylethyl)urea is CCN(CCc1ccncc1)C(=O)NS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 1-ethyl-3-(4-methylphenyl)sulfonyl-1-(2-pyridin-4-ylethyl)urea?
The InChIKey is VVEZGQMTVHSOQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3S/c1-3-20(13-10-15-8-11-18-12-9-15)17(21)19-24(22,23)16-6-4-14(2)5-7-16/h4-9,11-12H,3,10,13H2,1-2H3,(H,19,21).
What are the key properties of 1-ethyl-3-(4-methylphenyl)sulfonyl-1-(2-pyridin-4-ylethyl)urea?
1-ethyl-3-(4-methylphenyl)sulfonyl-1-(2-pyridin-4-ylethyl)urea has a molecular weight of 347.44 g/mol, XLogP of 2.35, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(4-methylphenyl)sulfonyl-1-(2-pyridin-4-ylethyl)urea is sourced from PubChem (CID 110755015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).