4-methyl-N-[3-(4-methylphenyl)-1,4,8-triphenyl-7-oxa-1,2-diazaspiro[4.4]nona-2,8-dien-6-ylidene]benzenesulfonamide

C38H31N3O3S — CID 175911792

About 4-methyl-N-[3-(4-methylphenyl)-1,4,8-triphenyl-7-oxa-1,2-diazaspiro[4.4]nona-2,8-dien-6-ylidene]benzenesulfonamide

4-methyl-N-[3-(4-methylphenyl)-1,4,8-triphenyl-7-oxa-1,2-diazaspiro[4.4]nona-2,8-dien-6-ylidene]benzenesulfonamide (PubChem CID 175911792) has the molecular formula C38H31N3O3S and a molecular weight of 609.75 g/mol. Its IUPAC name is 4-methyl-N-[3-(4-methylphenyl)-1,4,8-triphenyl-7-oxa-1,2-diazaspiro[4.4]nona-2,8-dien-6-ylidene]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-methyl-N-[3-(4-methylphenyl)-1,4,8-triphenyl-7-oxa-1,2-diazaspiro[4.4]nona-2,8-dien-6-ylidene]benzenesulfonamide
• PubChem CID: 175911792
• Molecular Formula: C38H31N3O3S
• Molecular Weight: 609.75 g/mol
• Exact Mass: 609.21
• IUPAC Name: 4-methyl-N-[3-(4-methylphenyl)-1,4,8-triphenyl-7-oxa-1,2-diazaspiro[4.4]nona-2,8-dien-6-ylidene]benzenesulfonamide
• SMILES: Cc1ccc(C2=NN(c3ccccc3)C3(C=C(c4ccccc4)OC3=NS(=O)(=O)c3ccc(C)cc3)C2c2ccccc2)cc1
• InChI: InChI=1S/C38H31N3O3S/c1-27-18-22-31(23-19-27)36-35(30-14-8-4-9-15-30)38(41(39-36)32-16-10-5-11-17-32)26-34(29-12-6-3-7-13-29)44-37(38)40-45(42,43)33-24-20-28(2)21-25-33/h3-26,35H,1-2H3
• InChIKey: KIQMPVKHULKNLG-UHFFFAOYSA-N
• XLogP: 7.91
• TPSA: 71.33 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.75
LogP ≤ 5	7.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[3-(4-methylphenyl)-1,4,8-triphenyl-7-oxa-1,2-diazaspiro[4.4]nona-2,8-dien-6-ylidene]benzenesulfonamide?

The IUPAC name of 4-methyl-N-[3-(4-methylphenyl)-1,4,8-triphenyl-7-oxa-1,2-diazaspiro[4.4]nona-2,8-dien-6-ylidene]benzenesulfonamide (CID 175911792) is 4-methyl-N-[3-(4-methylphenyl)-1,4,8-triphenyl-7-oxa-1,2-diazaspiro[4.4]nona-2,8-dien-6-ylidene]benzenesulfonamide.

What is the SMILES notation for 4-methyl-N-[3-(4-methylphenyl)-1,4,8-triphenyl-7-oxa-1,2-diazaspiro[4.4]nona-2,8-dien-6-ylidene]benzenesulfonamide?

The canonical SMILES for 4-methyl-N-[3-(4-methylphenyl)-1,4,8-triphenyl-7-oxa-1,2-diazaspiro[4.4]nona-2,8-dien-6-ylidene]benzenesulfonamide is Cc1ccc(C2=NN(c3ccccc3)C3(C=C(c4ccccc4)OC3=NS(=O)(=O)c3ccc(C)cc3)C2c2ccccc2)cc1.

What is the InChIKey of 4-methyl-N-[3-(4-methylphenyl)-1,4,8-triphenyl-7-oxa-1,2-diazaspiro[4.4]nona-2,8-dien-6-ylidene]benzenesulfonamide?

The InChIKey is KIQMPVKHULKNLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H31N3O3S/c1-27-18-22-31(23-19-27)36-35(30-14-8-4-9-15-30)38(41(39-36)32-16-10-5-11-17-32)26-34(29-12-6-3-7-13-29)44-37(38)40-45(42,43)33-24-20-28(2)21-25-33/h3-26,35H,1-2H3.

What are the key properties of 4-methyl-N-[3-(4-methylphenyl)-1,4,8-triphenyl-7-oxa-1,2-diazaspiro[4.4]nona-2,8-dien-6-ylidene]benzenesulfonamide?

4-methyl-N-[3-(4-methylphenyl)-1,4,8-triphenyl-7-oxa-1,2-diazaspiro[4.4]nona-2,8-dien-6-ylidene]benzenesulfonamide has a molecular weight of 609.75 g/mol, XLogP of 7.91, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-N-[3-(4-methylphenyl)-1,4,8-triphenyl-7-oxa-1,2-diazaspiro[4.4]nona-2,8-dien-6-ylidene]benzenesulfonamide is sourced from PubChem (CID 175911792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).