N-[6-[3-[(4Z)-4-ethenylhepta-4,6-dienyl]-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl]cyclohepta-1,4,6-trien-1-yl]methanesulfonamide

C23H32N2O2S — CID 142003910

About N-[6-[3-[(4Z)-4-ethenylhepta-4,6-dienyl]-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl]cyclohepta-1,4,6-trien-1-yl]methanesulfonamide

N-[6-[3-[(4Z)-4-ethenylhepta-4,6-dienyl]-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl]cyclohepta-1,4,6-trien-1-yl]methanesulfonamide (PubChem CID 142003910) has the molecular formula C23H32N2O2S and a molecular weight of 400.59 g/mol. Its IUPAC name is N-[6-[3-[(4Z)-4-ethenylhepta-4,6-dienyl]-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl]cyclohepta-1,4,6-trien-1-yl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[6-[3-[(4Z)-4-ethenylhepta-4,6-dienyl]-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl]cyclohepta-1,4,6-trien-1-yl]methanesulfonamide
• PubChem CID: 142003910
• Molecular Formula: C23H32N2O2S
• Molecular Weight: 400.59 g/mol
• Exact Mass: 400.22
• IUPAC Name: N-[6-[3-[(4Z)-4-ethenylhepta-4,6-dienyl]-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl]cyclohepta-1,4,6-trien-1-yl]methanesulfonamide
• SMILES: C=C/C=C(\C=C)CCCN1CC2C(C1)C2(C)C1=CC(NS(C)(=O)=O)=CCC=C1
• InChI: InChI=1S/C23H32N2O2S/c1-5-10-18(6-2)11-9-14-25-16-21-22(17-25)23(21,3)19-12-7-8-13-20(15-19)24-28(4,26)27/h5-7,10,12-13,15,21-22,24H,1-2,8-9,11,14,16-17H2,3-4H3/b18-10+
• InChIKey: MVWKYMXCYCQAIX-VCHYOVAHSA-N
• XLogP: 3.95
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.59
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[6-[3-[(4Z)-4-ethenylhepta-4,6-dienyl]-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl]cyclohepta-1,4,6-trien-1-yl]methanesulfonamide?

The IUPAC name of N-[6-[3-[(4Z)-4-ethenylhepta-4,6-dienyl]-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl]cyclohepta-1,4,6-trien-1-yl]methanesulfonamide (CID 142003910) is N-[6-[3-[(4Z)-4-ethenylhepta-4,6-dienyl]-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl]cyclohepta-1,4,6-trien-1-yl]methanesulfonamide.

What is the SMILES notation for N-[6-[3-[(4Z)-4-ethenylhepta-4,6-dienyl]-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl]cyclohepta-1,4,6-trien-1-yl]methanesulfonamide?

The canonical SMILES for N-[6-[3-[(4Z)-4-ethenylhepta-4,6-dienyl]-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl]cyclohepta-1,4,6-trien-1-yl]methanesulfonamide is C=C/C=C(\C=C)CCCN1CC2C(C1)C2(C)C1=CC(NS(C)(=O)=O)=CCC=C1.

What is the InChIKey of N-[6-[3-[(4Z)-4-ethenylhepta-4,6-dienyl]-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl]cyclohepta-1,4,6-trien-1-yl]methanesulfonamide?

The InChIKey is MVWKYMXCYCQAIX-VCHYOVAHSA-N. The full InChI is InChI=1S/C23H32N2O2S/c1-5-10-18(6-2)11-9-14-25-16-21-22(17-25)23(21,3)19-12-7-8-13-20(15-19)24-28(4,26)27/h5-7,10,12-13,15,21-22,24H,1-2,8-9,11,14,16-17H2,3-4H3/b18-10+.

What are the key properties of N-[6-[3-[(4Z)-4-ethenylhepta-4,6-dienyl]-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl]cyclohepta-1,4,6-trien-1-yl]methanesulfonamide?

N-[6-[3-[(4Z)-4-ethenylhepta-4,6-dienyl]-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl]cyclohepta-1,4,6-trien-1-yl]methanesulfonamide has a molecular weight of 400.59 g/mol, XLogP of 3.95, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[3-[(4Z)-4-ethenylhepta-4,6-dienyl]-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl]cyclohepta-1,4,6-trien-1-yl]methanesulfonamide is sourced from PubChem (CID 142003910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).