4-[6-(4-methylphenyl)spiro[3.4]oct-6-en-7-yl]benzenesulfonamide

C21H23NO2S — CID 18934094

IUPAC4-[6-(4-methylphenyl)spiro[3.4]oct-6-en-7-yl]benzenesulfonamide
SMILESCc1ccc(C2=C(c3ccc(S(N)(=O)=O)cc3)CC3(CCC3)C2)cc1
InChIInChI=1S/C21H23NO2S/c1-15-3-5-16(6-4-15)19-13-21(11-2-12-21)14-20(19)17-7-9-18(10-8-17)25(22,23)24/h3-10H,2,11-14H2,1H3,(H2,22,23,24)
InChIKeyFOUDTKDFFCVWAA-UHFFFAOYSA-N
MW353.49 g/mol
LogP4.52
Rot. Bonds3

About 4-[6-(4-methylphenyl)spiro[3.4]oct-6-en-7-yl]benzenesulfonamide

4-[6-(4-methylphenyl)spiro[3.4]oct-6-en-7-yl]benzenesulfonamide (PubChem CID 18934094) has the molecular formula C21H23NO2S and a molecular weight of 353.49 g/mol. Its IUPAC name is 4-[6-(4-methylphenyl)spiro[3.4]oct-6-en-7-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[6-(4-methylphenyl)spiro[3.4]oct-6-en-7-yl]benzenesulfonamide
PubChem CID18934094
Molecular FormulaC21H23NO2S
Molecular Weight353.49 g/mol
Exact Mass353.14
IUPAC Name4-[6-(4-methylphenyl)spiro[3.4]oct-6-en-7-yl]benzenesulfonamide
SMILESCc1ccc(C2=C(c3ccc(S(N)(=O)=O)cc3)CC3(CCC3)C2)cc1
InChIInChI=1S/C21H23NO2S/c1-15-3-5-16(6-4-15)19-13-21(11-2-12-21)14-20(19)17-7-9-18(10-8-17)25(22,23)24/h3-10H,2,11-14H2,1H3,(H2,22,23,24)
InChIKeyFOUDTKDFFCVWAA-UHFFFAOYSA-N
XLogP4.52
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.49
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-[6-(4-methylphenyl)spiro[3.4]oct-6-en-7-yl]benzenesulfonamide?
The IUPAC name of 4-[6-(4-methylphenyl)spiro[3.4]oct-6-en-7-yl]benzenesulfonamide (CID 18934094) is 4-[6-(4-methylphenyl)spiro[3.4]oct-6-en-7-yl]benzenesulfonamide.
What is the SMILES notation for 4-[6-(4-methylphenyl)spiro[3.4]oct-6-en-7-yl]benzenesulfonamide?
The canonical SMILES for 4-[6-(4-methylphenyl)spiro[3.4]oct-6-en-7-yl]benzenesulfonamide is Cc1ccc(C2=C(c3ccc(S(N)(=O)=O)cc3)CC3(CCC3)C2)cc1.
What is the InChIKey of 4-[6-(4-methylphenyl)spiro[3.4]oct-6-en-7-yl]benzenesulfonamide?
The InChIKey is FOUDTKDFFCVWAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO2S/c1-15-3-5-16(6-4-15)19-13-21(11-2-12-21)14-20(19)17-7-9-18(10-8-17)25(22,23)24/h3-10H,2,11-14H2,1H3,(H2,22,23,24).
What are the key properties of 4-[6-(4-methylphenyl)spiro[3.4]oct-6-en-7-yl]benzenesulfonamide?
4-[6-(4-methylphenyl)spiro[3.4]oct-6-en-7-yl]benzenesulfonamide has a molecular weight of 353.49 g/mol, XLogP of 4.52, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(4-methylphenyl)spiro[3.4]oct-6-en-7-yl]benzenesulfonamide is sourced from PubChem (CID 18934094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).