N-[(E)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylideneamino]-4-[4-[(2E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)hydrazinyl]phenyl]sulfonylaniline;N-[(E)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylideneamino]-4-methylsulfonylaniline

C58H63N9O4S2 — CID 172928693

About N-[(E)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylideneamino]-4-[4-[(2E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)hydrazinyl]phenyl]sulfonylaniline;N-[(E)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylideneamino]-4-methylsulfonylaniline

N-[(E)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylideneamino]-4-[4-[(2E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)hydrazinyl]phenyl]sulfonylaniline;N-[(E)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylideneamino]-4-methylsulfonylaniline (PubChem CID 172928693) has the molecular formula C58H63N9O4S2 and a molecular weight of 1014.33 g/mol. Its IUPAC name is N-[(E)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylideneamino]-4-[4-[(2E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)hydrazinyl]phenyl]sulfonylaniline;N-[(E)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylideneamino]-4-methylsulfonylaniline.

Molecular Properties

• Compound Name: N-[(E)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylideneamino]-4-[4-[(2E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)hydrazinyl]phenyl]sulfonylaniline;N-[(E)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylideneamino]-4-methylsulfonylaniline
• PubChem CID: 172928693
• Molecular Formula: C58H63N9O4S2
• Molecular Weight: 1014.33 g/mol
• Exact Mass: 1013.44
• IUPAC Name: N-[(E)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylideneamino]-4-[4-[(2E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)hydrazinyl]phenyl]sulfonylaniline;N-[(E)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylideneamino]-4-methylsulfonylaniline
• SMILES: CS(=O)(=O)c1ccc(N/N=C/c2cc3c4c(c2)CCCN4CCC3)cc1.O=S(=O)(c1ccc(N/N=C/c2cc3c4c(c2)CCCN4CCC3)cc1)c1ccc(N/N=C/c2cc3c4c(c2)CCCN4CCC3)cc1
• InChI: InChI=1S/C38H40N6O2S.C20H23N3O2S/c45-47(46,35-13-9-33(10-14-35)41-39-25-27-21-29-5-1-17-43-18-2-6-30(22-27)37(29)43)36-15-11-34(12-16-36)42-40-26-28-23-31-7-3-19-44-20-4-8-32(24-28)38(31)44;1-26(24,25)19-8-6-18(7-9-19)22-21-14-15-12-16-4-2-10-23-11-3-5-17(13-15)20(16)23/h9-16,21-26,41-42H,1-8,17-20H2;6-9,12-14,22H,2-5,10-11H2,1H3/b39-25+,40-26+;21-14+
• InChIKey: BIXMNMJXESQGRS-DVKZJTRESA-N
• XLogP: 10.04
• TPSA: 151.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1014.33
LogP ≤ 5	10.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylideneamino]-4-[4-[(2E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)hydrazinyl]phenyl]sulfonylaniline;N-[(E)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylideneamino]-4-methylsulfonylaniline?

The IUPAC name of N-[(E)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylideneamino]-4-[4-[(2E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)hydrazinyl]phenyl]sulfonylaniline;N-[(E)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylideneamino]-4-methylsulfonylaniline (CID 172928693) is N-[(E)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylideneamino]-4-[4-[(2E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)hydrazinyl]phenyl]sulfonylaniline;N-[(E)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylideneamino]-4-methylsulfonylaniline.

What is the SMILES notation for N-[(E)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylideneamino]-4-[4-[(2E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)hydrazinyl]phenyl]sulfonylaniline;N-[(E)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylideneamino]-4-methylsulfonylaniline?

The canonical SMILES for N-[(E)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylideneamino]-4-[4-[(2E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)hydrazinyl]phenyl]sulfonylaniline;N-[(E)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylideneamino]-4-methylsulfonylaniline is CS(=O)(=O)c1ccc(N/N=C/c2cc3c4c(c2)CCCN4CCC3)cc1.O=S(=O)(c1ccc(N/N=C/c2cc3c4c(c2)CCCN4CCC3)cc1)c1ccc(N/N=C/c2cc3c4c(c2)CCCN4CCC3)cc1.

What is the InChIKey of N-[(E)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylideneamino]-4-[4-[(2E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)hydrazinyl]phenyl]sulfonylaniline;N-[(E)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylideneamino]-4-methylsulfonylaniline?

The InChIKey is BIXMNMJXESQGRS-DVKZJTRESA-N. The full InChI is InChI=1S/C38H40N6O2S.C20H23N3O2S/c45-47(46,35-13-9-33(10-14-35)41-39-25-27-21-29-5-1-17-43-18-2-6-30(22-27)37(29)43)36-15-11-34(12-16-36)42-40-26-28-23-31-7-3-19-44-20-4-8-32(24-28)38(31)44;1-26(24,25)19-8-6-18(7-9-19)22-21-14-15-12-16-4-2-10-23-11-3-5-17(13-15)20(16)23/h9-16,21-26,41-42H,1-8,17-20H2;6-9,12-14,22H,2-5,10-11H2,1H3/b39-25+,40-26+;21-14+.

What are the key properties of N-[(E)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylideneamino]-4-[4-[(2E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)hydrazinyl]phenyl]sulfonylaniline;N-[(E)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylideneamino]-4-methylsulfonylaniline?

N-[(E)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylideneamino]-4-[4-[(2E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)hydrazinyl]phenyl]sulfonylaniline;N-[(E)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylideneamino]-4-methylsulfonylaniline has a molecular weight of 1014.33 g/mol, XLogP of 10.04, 12 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylideneamino]-4-[4-[(2E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)hydrazinyl]phenyl]sulfonylaniline;N-[(E)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylideneamino]-4-methylsulfonylaniline is sourced from PubChem (CID 172928693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).