[4-[7-(4-cyanophenyl)spiro[3.4]oct-6-en-6-yl]phenyl]methanesulfonamide

C22H22N2O2S — CID 139746258

IUPAC[4-[7-(4-cyanophenyl)spiro[3.4]oct-6-en-6-yl]phenyl]methanesulfonamide
SMILESN#Cc1ccc(C2=C(c3ccc(CS(N)(=O)=O)cc3)CC3(CCC3)C2)cc1
InChIInChI=1S/C22H22N2O2S/c23-14-16-2-6-18(7-3-16)20-12-22(10-1-11-22)13-21(20)19-8-4-17(5-9-19)15-27(24,25)26/h2-9H,1,10-13,15H2,(H2,24,25,26)
InChIKeyMYLKHOPWJLEJKT-UHFFFAOYSA-N
MW378.50 g/mol
LogP4.22
Rot. Bonds4

About [4-[7-(4-cyanophenyl)spiro[3.4]oct-6-en-6-yl]phenyl]methanesulfonamide

[4-[7-(4-cyanophenyl)spiro[3.4]oct-6-en-6-yl]phenyl]methanesulfonamide (PubChem CID 139746258) has the molecular formula C22H22N2O2S and a molecular weight of 378.50 g/mol. Its IUPAC name is [4-[7-(4-cyanophenyl)spiro[3.4]oct-6-en-6-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound Name[4-[7-(4-cyanophenyl)spiro[3.4]oct-6-en-6-yl]phenyl]methanesulfonamide
PubChem CID139746258
Molecular FormulaC22H22N2O2S
Molecular Weight378.50 g/mol
Exact Mass378.14
IUPAC Name[4-[7-(4-cyanophenyl)spiro[3.4]oct-6-en-6-yl]phenyl]methanesulfonamide
SMILESN#Cc1ccc(C2=C(c3ccc(CS(N)(=O)=O)cc3)CC3(CCC3)C2)cc1
InChIInChI=1S/C22H22N2O2S/c23-14-16-2-6-18(7-3-16)20-12-22(10-1-11-22)13-21(20)19-8-4-17(5-9-19)15-27(24,25)26/h2-9H,1,10-13,15H2,(H2,24,25,26)
InChIKeyMYLKHOPWJLEJKT-UHFFFAOYSA-N
XLogP4.22
TPSA83.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.50
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[7-(4-cyanophenyl)spiro[3.4]oct-6-en-6-yl]phenyl]methanesulfonamide?
The IUPAC name of [4-[7-(4-cyanophenyl)spiro[3.4]oct-6-en-6-yl]phenyl]methanesulfonamide (CID 139746258) is [4-[7-(4-cyanophenyl)spiro[3.4]oct-6-en-6-yl]phenyl]methanesulfonamide.
What is the SMILES notation for [4-[7-(4-cyanophenyl)spiro[3.4]oct-6-en-6-yl]phenyl]methanesulfonamide?
The canonical SMILES for [4-[7-(4-cyanophenyl)spiro[3.4]oct-6-en-6-yl]phenyl]methanesulfonamide is N#Cc1ccc(C2=C(c3ccc(CS(N)(=O)=O)cc3)CC3(CCC3)C2)cc1.
What is the InChIKey of [4-[7-(4-cyanophenyl)spiro[3.4]oct-6-en-6-yl]phenyl]methanesulfonamide?
The InChIKey is MYLKHOPWJLEJKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O2S/c23-14-16-2-6-18(7-3-16)20-12-22(10-1-11-22)13-21(20)19-8-4-17(5-9-19)15-27(24,25)26/h2-9H,1,10-13,15H2,(H2,24,25,26).
What are the key properties of [4-[7-(4-cyanophenyl)spiro[3.4]oct-6-en-6-yl]phenyl]methanesulfonamide?
[4-[7-(4-cyanophenyl)spiro[3.4]oct-6-en-6-yl]phenyl]methanesulfonamide has a molecular weight of 378.50 g/mol, XLogP of 4.22, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[7-(4-cyanophenyl)spiro[3.4]oct-6-en-6-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 139746258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).