1-(7-oxabicyclo[2.2.1]heptan-2-ylmethyl)-3-(2-phenylethenylsulfonyl)urea

C16H20N2O4S — CID 54054705

IUPAC1-(7-oxabicyclo[2.2.1]heptan-2-ylmethyl)-3-(2-phenylethenylsulfonyl)urea
SMILESO=C(NCC1CC2CCC1O2)NS(=O)(=O)C=Cc1ccccc1
InChIInChI=1S/C16H20N2O4S/c19-16(17-11-13-10-14-6-7-15(13)22-14)18-23(20,21)9-8-12-4-2-1-3-5-12/h1-5,8-9,13-15H,6-7,10-11H2,(H2,17,18,19)
InChIKeyLVKSQPLMYDVOSP-UHFFFAOYSA-N
MW336.41 g/mol
LogP1.85
Rot. Bonds5

About 1-(7-oxabicyclo[2.2.1]heptan-2-ylmethyl)-3-(2-phenylethenylsulfonyl)urea

1-(7-oxabicyclo[2.2.1]heptan-2-ylmethyl)-3-(2-phenylethenylsulfonyl)urea (PubChem CID 54054705) has the molecular formula C16H20N2O4S and a molecular weight of 336.41 g/mol. Its IUPAC name is 1-(7-oxabicyclo[2.2.1]heptan-2-ylmethyl)-3-(2-phenylethenylsulfonyl)urea.

Molecular Properties

Compound Name1-(7-oxabicyclo[2.2.1]heptan-2-ylmethyl)-3-(2-phenylethenylsulfonyl)urea
PubChem CID54054705
Molecular FormulaC16H20N2O4S
Molecular Weight336.41 g/mol
Exact Mass336.11
IUPAC Name1-(7-oxabicyclo[2.2.1]heptan-2-ylmethyl)-3-(2-phenylethenylsulfonyl)urea
SMILESO=C(NCC1CC2CCC1O2)NS(=O)(=O)C=Cc1ccccc1
InChIInChI=1S/C16H20N2O4S/c19-16(17-11-13-10-14-6-7-15(13)22-14)18-23(20,21)9-8-12-4-2-1-3-5-12/h1-5,8-9,13-15H,6-7,10-11H2,(H2,17,18,19)
InChIKeyLVKSQPLMYDVOSP-UHFFFAOYSA-N
XLogP1.85
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-(7-oxabicyclo[2.2.1]heptan-2-ylmethyl)-3-(2-phenylethenylsulfonyl)urea with MolForge

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Related Compounds

1-[(2R)-2-(2-methylphenoxy)propyl]-3-[[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]urea
CID 129432983
[(E)-2-phenylethenyl]sulfonylurea
CID 22750927
1-[[(E)-2-phenylethenyl]sulfonylcarbamoyl]piperidine-4-carboxylic acid
CID 22750857
2-bromo-2-methyl-N-(7-oxabicyclo[2.2.1]heptan-2-ylmethyl)propanamide
CID 130505200
1-benzyl-3-(7-oxabicyclo[2.2.1]heptan-2-yl)urea
CID 103760232
methyl N-[(E)-2-phenylethenyl]sulfonylcarbamate
CID 139258056
1-ethyl-3-[(E)-2-phenylethenyl]sulfonylthiourea
CID 121224456
2-chloro-N-(7-oxabicyclo[2.2.1]heptan-2-ylmethyl)propanamide
CID 130164935
2-[2-(3-chlorophenyl)ethenylsulfonylcarbamoylamino]acetic acid
CID 54448013
2-[(7-oxabicyclo[2.2.1]heptan-2-ylmethylamino)methyl]furan-3-carboxylic acid
CID 114267391
3,3-dimethyl-5-(7-oxabicyclo[2.2.1]heptan-2-ylmethylamino)-5-oxopentanoic acid
CID 113235529
methyl 2-(2-phenylethenylsulfonylcarbamoylamino)propanoate
CID 54315961

Frequently Asked Questions

What is the IUPAC name of 1-(7-oxabicyclo[2.2.1]heptan-2-ylmethyl)-3-(2-phenylethenylsulfonyl)urea?
The IUPAC name of 1-(7-oxabicyclo[2.2.1]heptan-2-ylmethyl)-3-(2-phenylethenylsulfonyl)urea (CID 54054705) is 1-(7-oxabicyclo[2.2.1]heptan-2-ylmethyl)-3-(2-phenylethenylsulfonyl)urea.
What is the SMILES notation for 1-(7-oxabicyclo[2.2.1]heptan-2-ylmethyl)-3-(2-phenylethenylsulfonyl)urea?
The canonical SMILES for 1-(7-oxabicyclo[2.2.1]heptan-2-ylmethyl)-3-(2-phenylethenylsulfonyl)urea is O=C(NCC1CC2CCC1O2)NS(=O)(=O)C=Cc1ccccc1.
What is the InChIKey of 1-(7-oxabicyclo[2.2.1]heptan-2-ylmethyl)-3-(2-phenylethenylsulfonyl)urea?
The InChIKey is LVKSQPLMYDVOSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O4S/c19-16(17-11-13-10-14-6-7-15(13)22-14)18-23(20,21)9-8-12-4-2-1-3-5-12/h1-5,8-9,13-15H,6-7,10-11H2,(H2,17,18,19).
What are the key properties of 1-(7-oxabicyclo[2.2.1]heptan-2-ylmethyl)-3-(2-phenylethenylsulfonyl)urea?
1-(7-oxabicyclo[2.2.1]heptan-2-ylmethyl)-3-(2-phenylethenylsulfonyl)urea has a molecular weight of 336.41 g/mol, XLogP of 1.85, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-oxabicyclo[2.2.1]heptan-2-ylmethyl)-3-(2-phenylethenylsulfonyl)urea is sourced from PubChem (CID 54054705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).