3-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoyl]-1-methyl-1-methylsulfonylurea

C13H23N3O4S — CID 4024276

IUPAC3-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoyl]-1-methyl-1-methylsulfonylurea
SMILESCC(NC(=O)NC(=O)N(C)S(C)(=O)=O)C1CC2CCC1C2
InChIInChI=1S/C13H23N3O4S/c1-8(11-7-9-4-5-10(11)6-9)14-12(17)15-13(18)16(2)21(3,19)20/h8-11H,4-7H2,1-3H3,(H2,14,15,17,18)
InChIKeyVENONHNXWCTABZ-UHFFFAOYSA-N
MW317.41 g/mol
LogP1.12
Rot. Bonds3

About 3-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoyl]-1-methyl-1-methylsulfonylurea

3-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoyl]-1-methyl-1-methylsulfonylurea (PubChem CID 4024276) has the molecular formula C13H23N3O4S and a molecular weight of 317.41 g/mol. Its IUPAC name is 3-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoyl]-1-methyl-1-methylsulfonylurea.

Molecular Properties

Compound Name3-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoyl]-1-methyl-1-methylsulfonylurea
PubChem CID4024276
Molecular FormulaC13H23N3O4S
Molecular Weight317.41 g/mol
Exact Mass317.14
IUPAC Name3-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoyl]-1-methyl-1-methylsulfonylurea
SMILESCC(NC(=O)NC(=O)N(C)S(C)(=O)=O)C1CC2CCC1C2
InChIInChI=1S/C13H23N3O4S/c1-8(11-7-9-4-5-10(11)6-9)14-12(17)15-13(18)16(2)21(3,19)20/h8-11H,4-7H2,1-3H3,(H2,14,15,17,18)
InChIKeyVENONHNXWCTABZ-UHFFFAOYSA-N
XLogP1.12
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-methylsulfonylpropanamide
CID 124829516
N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-methylsulfonylacetamide
CID 98784730
1-(2-adamantyl)-3-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]urea
CID 112831635
[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]urea
CID 98054797
2-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 62822670
1-N-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-N-[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]cyclohexane-1,4-dicarboxamide
CID 98390836
N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[methyl(methylsulfonyl)amino]benzamide
CID 129376930
(2S,3R)-2-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoylamino]-3-hydroxybutanoic acid
CID 104965754
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-bromoacetamide
CID 60651144
3-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoylamino]propanoic acid
CID 16784459
N-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoyl]-2-[(4-bromothiophen-2-yl)methyl-methylamino]acetamide
CID 55739369
N-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-N'-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2,2,3,3-tetrafluorobutanediamide
CID 98271573

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoyl]-1-methyl-1-methylsulfonylurea?
The IUPAC name of 3-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoyl]-1-methyl-1-methylsulfonylurea (CID 4024276) is 3-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoyl]-1-methyl-1-methylsulfonylurea.
What is the SMILES notation for 3-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoyl]-1-methyl-1-methylsulfonylurea?
The canonical SMILES for 3-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoyl]-1-methyl-1-methylsulfonylurea is CC(NC(=O)NC(=O)N(C)S(C)(=O)=O)C1CC2CCC1C2.
What is the InChIKey of 3-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoyl]-1-methyl-1-methylsulfonylurea?
The InChIKey is VENONHNXWCTABZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O4S/c1-8(11-7-9-4-5-10(11)6-9)14-12(17)15-13(18)16(2)21(3,19)20/h8-11H,4-7H2,1-3H3,(H2,14,15,17,18).
What are the key properties of 3-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoyl]-1-methyl-1-methylsulfonylurea?
3-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoyl]-1-methyl-1-methylsulfonylurea has a molecular weight of 317.41 g/mol, XLogP of 1.12, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoyl]-1-methyl-1-methylsulfonylurea is sourced from PubChem (CID 4024276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).