1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[4-[2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]ethyl]phenyl]sulfonylpropan-2-one

C29H28N4O6S — CID 161180071

About 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[4-[2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]ethyl]phenyl]sulfonylpropan-2-one

1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[4-[2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]ethyl]phenyl]sulfonylpropan-2-one (PubChem CID 161180071) has the molecular formula C29H28N4O6S and a molecular weight of 560.63 g/mol. Its IUPAC name is 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[4-[2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]ethyl]phenyl]sulfonylpropan-2-one.

Molecular Properties

• Compound Name: 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[4-[2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]ethyl]phenyl]sulfonylpropan-2-one
• PubChem CID: 161180071
• Molecular Formula: C29H28N4O6S
• Molecular Weight: 560.63 g/mol
• Exact Mass: 560.17
• IUPAC Name: 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[4-[2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]ethyl]phenyl]sulfonylpropan-2-one
• SMILES: O=C(Cc1c2c(cc3c1CCC3)CCC2)CS(=O)(=O)c1ccc(CCNc2ccc([N+](=O)[O-])c3nonc23)cc1
• InChI: InChI=1S/C29H28N4O6S/c34-21(16-25-23-5-1-3-19(23)15-20-4-2-6-24(20)25)17-40(37,38)22-9-7-18(8-10-22)13-14-30-26-11-12-27(33(35)36)29-28(26)31-39-32-29/h7-12,15,30H,1-6,13-14,16-17H2
• InChIKey: KMKARDJNZGWFPS-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 145.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.63
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[4-[2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]ethyl]phenyl]sulfonylpropan-2-one?

The IUPAC name of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[4-[2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]ethyl]phenyl]sulfonylpropan-2-one (CID 161180071) is 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[4-[2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]ethyl]phenyl]sulfonylpropan-2-one.

What is the SMILES notation for 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[4-[2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]ethyl]phenyl]sulfonylpropan-2-one?

The canonical SMILES for 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[4-[2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]ethyl]phenyl]sulfonylpropan-2-one is O=C(Cc1c2c(cc3c1CCC3)CCC2)CS(=O)(=O)c1ccc(CCNc2ccc([N+](=O)[O-])c3nonc23)cc1.

What is the InChIKey of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[4-[2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]ethyl]phenyl]sulfonylpropan-2-one?

The InChIKey is KMKARDJNZGWFPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O6S/c34-21(16-25-23-5-1-3-19(23)15-20-4-2-6-24(20)25)17-40(37,38)22-9-7-18(8-10-22)13-14-30-26-11-12-27(33(35)36)29-28(26)31-39-32-29/h7-12,15,30H,1-6,13-14,16-17H2.

What are the key properties of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[4-[2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]ethyl]phenyl]sulfonylpropan-2-one?

1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[4-[2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]ethyl]phenyl]sulfonylpropan-2-one has a molecular weight of 560.63 g/mol, XLogP of 4.35, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[4-[2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]ethyl]phenyl]sulfonylpropan-2-one is sourced from PubChem (CID 161180071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).