[4-[2-(4-methylphenyl)spiro[4.4]non-2-en-3-yl]phenyl]methanesulfonamide

C23H27NO2S — CID 139746315

IUPAC[4-[2-(4-methylphenyl)spiro[4.4]non-2-en-3-yl]phenyl]methanesulfonamide
SMILESCc1ccc(C2=C(c3ccc(CS(N)(=O)=O)cc3)CC3(CCCC3)C2)cc1
InChIInChI=1S/C23H27NO2S/c1-17-4-8-19(9-5-17)21-14-23(12-2-3-13-23)15-22(21)20-10-6-18(7-11-20)16-27(24,25)26/h4-11H,2-3,12-16H2,1H3,(H2,24,25,26)
InChIKeyLQZJPNUBHVYOIX-UHFFFAOYSA-N
MW381.54 g/mol
LogP5.05
Rot. Bonds4

About [4-[2-(4-methylphenyl)spiro[4.4]non-2-en-3-yl]phenyl]methanesulfonamide

[4-[2-(4-methylphenyl)spiro[4.4]non-2-en-3-yl]phenyl]methanesulfonamide (PubChem CID 139746315) has the molecular formula C23H27NO2S and a molecular weight of 381.54 g/mol. Its IUPAC name is [4-[2-(4-methylphenyl)spiro[4.4]non-2-en-3-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound Name[4-[2-(4-methylphenyl)spiro[4.4]non-2-en-3-yl]phenyl]methanesulfonamide
PubChem CID139746315
Molecular FormulaC23H27NO2S
Molecular Weight381.54 g/mol
Exact Mass381.18
IUPAC Name[4-[2-(4-methylphenyl)spiro[4.4]non-2-en-3-yl]phenyl]methanesulfonamide
SMILESCc1ccc(C2=C(c3ccc(CS(N)(=O)=O)cc3)CC3(CCCC3)C2)cc1
InChIInChI=1S/C23H27NO2S/c1-17-4-8-19(9-5-17)21-14-23(12-2-3-13-23)15-22(21)20-10-6-18(7-11-20)16-27(24,25)26/h4-11H,2-3,12-16H2,1H3,(H2,24,25,26)
InChIKeyLQZJPNUBHVYOIX-UHFFFAOYSA-N
XLogP5.05
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.54
LogP ≤ 55.05
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-[2-(4-methylphenyl)spiro[4.4]non-2-en-3-yl]phenyl]methanesulfonamide?
The IUPAC name of [4-[2-(4-methylphenyl)spiro[4.4]non-2-en-3-yl]phenyl]methanesulfonamide (CID 139746315) is [4-[2-(4-methylphenyl)spiro[4.4]non-2-en-3-yl]phenyl]methanesulfonamide.
What is the SMILES notation for [4-[2-(4-methylphenyl)spiro[4.4]non-2-en-3-yl]phenyl]methanesulfonamide?
The canonical SMILES for [4-[2-(4-methylphenyl)spiro[4.4]non-2-en-3-yl]phenyl]methanesulfonamide is Cc1ccc(C2=C(c3ccc(CS(N)(=O)=O)cc3)CC3(CCCC3)C2)cc1.
What is the InChIKey of [4-[2-(4-methylphenyl)spiro[4.4]non-2-en-3-yl]phenyl]methanesulfonamide?
The InChIKey is LQZJPNUBHVYOIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO2S/c1-17-4-8-19(9-5-17)21-14-23(12-2-3-13-23)15-22(21)20-10-6-18(7-11-20)16-27(24,25)26/h4-11H,2-3,12-16H2,1H3,(H2,24,25,26).
What are the key properties of [4-[2-(4-methylphenyl)spiro[4.4]non-2-en-3-yl]phenyl]methanesulfonamide?
[4-[2-(4-methylphenyl)spiro[4.4]non-2-en-3-yl]phenyl]methanesulfonamide has a molecular weight of 381.54 g/mol, XLogP of 5.05, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(4-methylphenyl)spiro[4.4]non-2-en-3-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 139746315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).