1-butyl-3-(2-methylsulfonylethyl)-1-(pyridin-2-ylmethyl)urea

C14H23N3O3S — CID 122562929

IUPAC1-butyl-3-(2-methylsulfonylethyl)-1-(pyridin-2-ylmethyl)urea
SMILESCCCCN(Cc1ccccn1)C(=O)NCCS(C)(=O)=O
InChIInChI=1S/C14H23N3O3S/c1-3-4-10-17(12-13-7-5-6-8-15-13)14(18)16-9-11-21(2,19)20/h5-8H,3-4,9-12H2,1-2H3,(H,16,18)
InChIKeyFQXCGTRAJDAATO-UHFFFAOYSA-N
MW313.42 g/mol
LogP1.44
Rot. Bonds8

About 1-butyl-3-(2-methylsulfonylethyl)-1-(pyridin-2-ylmethyl)urea

1-butyl-3-(2-methylsulfonylethyl)-1-(pyridin-2-ylmethyl)urea (PubChem CID 122562929) has the molecular formula C14H23N3O3S and a molecular weight of 313.42 g/mol. Its IUPAC name is 1-butyl-3-(2-methylsulfonylethyl)-1-(pyridin-2-ylmethyl)urea.

Molecular Properties

Compound Name1-butyl-3-(2-methylsulfonylethyl)-1-(pyridin-2-ylmethyl)urea
PubChem CID122562929
Molecular FormulaC14H23N3O3S
Molecular Weight313.42 g/mol
Exact Mass313.15
IUPAC Name1-butyl-3-(2-methylsulfonylethyl)-1-(pyridin-2-ylmethyl)urea
SMILESCCCCN(Cc1ccccn1)C(=O)NCCS(C)(=O)=O
InChIInChI=1S/C14H23N3O3S/c1-3-4-10-17(12-13-7-5-6-8-15-13)14(18)16-9-11-21(2,19)20/h5-8H,3-4,9-12H2,1-2H3,(H,16,18)
InChIKeyFQXCGTRAJDAATO-UHFFFAOYSA-N
XLogP1.44
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 46206176
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3-[acetyl(pyridin-2-ylmethyl)amino]-N-pentylpropanamide
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2-[methylsulfonyl(pyridin-2-ylmethyl)amino]-N-pentylacetamide
CID 113151480
1,1-diethyl-3-(2-pyridin-2-ylethyl)urea
CID 115583070
3-methylsulfonyl-N-(2-phenylethyl)-N-(pyridin-2-ylmethyl)propanamide
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3-methylsulfonyl-N-(3-pyridin-2-ylpropyl)propanamide
CID 131923133
N'-butyl-N'-methyl-N-(pyridin-2-ylmethyl)oxamide
CID 108518361
3-[bis(pyridin-2-ylmethyl)amino]-N-octadecylpropanamide
CID 10885861
3-[acetyl(butyl)amino]-N-(pyridin-2-ylmethyl)propanamide
CID 113115749
3-[[propyl(2-pyridin-2-ylethyl)carbamoyl]amino]propanoic acid
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CID 74232629

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(2-methylsulfonylethyl)-1-(pyridin-2-ylmethyl)urea?
The IUPAC name of 1-butyl-3-(2-methylsulfonylethyl)-1-(pyridin-2-ylmethyl)urea (CID 122562929) is 1-butyl-3-(2-methylsulfonylethyl)-1-(pyridin-2-ylmethyl)urea.
What is the SMILES notation for 1-butyl-3-(2-methylsulfonylethyl)-1-(pyridin-2-ylmethyl)urea?
The canonical SMILES for 1-butyl-3-(2-methylsulfonylethyl)-1-(pyridin-2-ylmethyl)urea is CCCCN(Cc1ccccn1)C(=O)NCCS(C)(=O)=O.
What is the InChIKey of 1-butyl-3-(2-methylsulfonylethyl)-1-(pyridin-2-ylmethyl)urea?
The InChIKey is FQXCGTRAJDAATO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O3S/c1-3-4-10-17(12-13-7-5-6-8-15-13)14(18)16-9-11-21(2,19)20/h5-8H,3-4,9-12H2,1-2H3,(H,16,18).
What are the key properties of 1-butyl-3-(2-methylsulfonylethyl)-1-(pyridin-2-ylmethyl)urea?
1-butyl-3-(2-methylsulfonylethyl)-1-(pyridin-2-ylmethyl)urea has a molecular weight of 313.42 g/mol, XLogP of 1.44, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(2-methylsulfonylethyl)-1-(pyridin-2-ylmethyl)urea is sourced from PubChem (CID 122562929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).