4-(4-methoxyphenyl)sulfonyl-4-azatricyclo[5.2.1.02,6]dec-8-ene

C16H19NO3S — CID 3241747

IUPAC4-(4-methoxyphenyl)sulfonyl-4-azatricyclo[5.2.1.02,6]dec-8-ene
SMILESCOc1ccc(S(=O)(=O)N2CC3C4C=CC(C4)C3C2)cc1
InChIInChI=1S/C16H19NO3S/c1-20-13-4-6-14(7-5-13)21(18,19)17-9-15-11-2-3-12(8-11)16(15)10-17/h2-7,11-12,15-16H,8-10H2,1H3
InChIKeyNEWMOKGRNPVDLF-UHFFFAOYSA-N
MW305.40 g/mol
LogP2.14
Rot. Bonds3

About 4-(4-methoxyphenyl)sulfonyl-4-azatricyclo[5.2.1.02,6]dec-8-ene

4-(4-methoxyphenyl)sulfonyl-4-azatricyclo[5.2.1.02,6]dec-8-ene (PubChem CID 3241747) has the molecular formula C16H19NO3S and a molecular weight of 305.40 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)sulfonyl-4-azatricyclo[5.2.1.02,6]dec-8-ene.

Molecular Properties

Compound Name4-(4-methoxyphenyl)sulfonyl-4-azatricyclo[5.2.1.02,6]dec-8-ene
PubChem CID3241747
Molecular FormulaC16H19NO3S
Molecular Weight305.40 g/mol
Exact Mass305.11
IUPAC Name4-(4-methoxyphenyl)sulfonyl-4-azatricyclo[5.2.1.02,6]dec-8-ene
SMILESCOc1ccc(S(=O)(=O)N2CC3C4C=CC(C4)C3C2)cc1
InChIInChI=1S/C16H19NO3S/c1-20-13-4-6-14(7-5-13)21(18,19)17-9-15-11-2-3-12(8-11)16(15)10-17/h2-7,11-12,15-16H,8-10H2,1H3
InChIKeyNEWMOKGRNPVDLF-UHFFFAOYSA-N
XLogP2.14
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)sulfonyl-4-azatricyclo[5.2.1.02,6]dec-8-ene?
The IUPAC name of 4-(4-methoxyphenyl)sulfonyl-4-azatricyclo[5.2.1.02,6]dec-8-ene (CID 3241747) is 4-(4-methoxyphenyl)sulfonyl-4-azatricyclo[5.2.1.02,6]dec-8-ene.
What is the SMILES notation for 4-(4-methoxyphenyl)sulfonyl-4-azatricyclo[5.2.1.02,6]dec-8-ene?
The canonical SMILES for 4-(4-methoxyphenyl)sulfonyl-4-azatricyclo[5.2.1.02,6]dec-8-ene is COc1ccc(S(=O)(=O)N2CC3C4C=CC(C4)C3C2)cc1.
What is the InChIKey of 4-(4-methoxyphenyl)sulfonyl-4-azatricyclo[5.2.1.02,6]dec-8-ene?
The InChIKey is NEWMOKGRNPVDLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3S/c1-20-13-4-6-14(7-5-13)21(18,19)17-9-15-11-2-3-12(8-11)16(15)10-17/h2-7,11-12,15-16H,8-10H2,1H3.
What are the key properties of 4-(4-methoxyphenyl)sulfonyl-4-azatricyclo[5.2.1.02,6]dec-8-ene?
4-(4-methoxyphenyl)sulfonyl-4-azatricyclo[5.2.1.02,6]dec-8-ene has a molecular weight of 305.40 g/mol, XLogP of 2.14, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)sulfonyl-4-azatricyclo[5.2.1.02,6]dec-8-ene is sourced from PubChem (CID 3241747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).