3-cyano-4-[3-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)propoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide

C28H24N4O3S2 — CID 154937123

About 3-cyano-4-[3-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)propoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide

3-cyano-4-[3-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)propoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide (PubChem CID 154937123) has the molecular formula C28H24N4O3S2 and a molecular weight of 528.66 g/mol. Its IUPAC name is 3-cyano-4-[3-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)propoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide.

Molecular Properties

• Compound Name: 3-cyano-4-[3-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)propoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
• PubChem CID: 154937123
• Molecular Formula: C28H24N4O3S2
• Molecular Weight: 528.66 g/mol
• Exact Mass: 528.13
• IUPAC Name: 3-cyano-4-[3-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)propoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
• SMILES: N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1OCCCC12CCC(c3ccccc31)c1ccccc12
• InChI: InChI=1S/C28H24N4O3S2/c29-17-19-16-20(37(33,34)32-27-30-18-31-36-27)10-11-26(19)35-15-5-13-28-14-12-21(22-6-1-3-8-24(22)28)23-7-2-4-9-25(23)28/h1-4,6-11,16,18,21H,5,12-15H2,(H,30,31,32)
• InChIKey: QOPQVXWSTIWQCY-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 104.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.66
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-cyano-4-[3-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)propoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?

The IUPAC name of 3-cyano-4-[3-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)propoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide (CID 154937123) is 3-cyano-4-[3-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)propoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide.

What is the SMILES notation for 3-cyano-4-[3-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)propoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?

The canonical SMILES for 3-cyano-4-[3-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)propoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide is N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1OCCCC12CCC(c3ccccc31)c1ccccc12.

What is the InChIKey of 3-cyano-4-[3-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)propoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?

The InChIKey is QOPQVXWSTIWQCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N4O3S2/c29-17-19-16-20(37(33,34)32-27-30-18-31-36-27)10-11-26(19)35-15-5-13-28-14-12-21(22-6-1-3-8-24(22)28)23-7-2-4-9-25(23)28/h1-4,6-11,16,18,21H,5,12-15H2,(H,30,31,32).

What are the key properties of 3-cyano-4-[3-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)propoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?

3-cyano-4-[3-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)propoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide has a molecular weight of 528.66 g/mol, XLogP of 5.59, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyano-4-[3-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)propoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 154937123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).