N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)-4-[4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)piperazin-1-yl]benzamide

C41H45N7O7S — CID 171769012

About N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)-4-[4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)piperazin-1-yl]benzamide

N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)-4-[4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)piperazin-1-yl]benzamide (PubChem CID 171769012) has the molecular formula C41H45N7O7S and a molecular weight of 779.92 g/mol. Its IUPAC name is N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)-4-[4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)piperazin-1-yl]benzamide.

Molecular Properties

• Compound Name: N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)-4-[4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)piperazin-1-yl]benzamide
• PubChem CID: 171769012
• Molecular Formula: C41H45N7O7S
• Molecular Weight: 779.92 g/mol
• Exact Mass: 779.31
• IUPAC Name: N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)-4-[4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)piperazin-1-yl]benzamide
• SMILES: O=C(NS(=O)(=O)c1ccc(NCC2CCOCC2)c([N+](=O)[O-])c1)c1ccc(N2CCN(C3CCCCc4ccccc43)CC2)cc1Oc1cnc2[nH]ccc2c1
• InChI: InChI=1S/C41H45N7O7S/c49-41(45-56(52,53)33-10-12-36(38(25-33)48(50)51)43-26-28-14-21-54-22-15-28)35-11-9-31(24-39(35)55-32-23-30-13-16-42-40(30)44-27-32)46-17-19-47(20-18-46)37-8-4-2-6-29-5-1-3-7-34(29)37/h1,3,5,7,9-13,16,23-25,27-28,37,43H,2,4,6,8,14-15,17-22,26H2,(H,42,44)(H,45,49)
• InChIKey: LLHCSBVUGZBHBZ-UHFFFAOYSA-N
• XLogP: 6.81
• TPSA: 172.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	779.92
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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 N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)-4-[4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)piperazin-1-yl]benzamide?

The IUPAC name of N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)-4-[4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)piperazin-1-yl]benzamide (CID 171769012) is N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)-4-[4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)piperazin-1-yl]benzamide.

What is the SMILES notation for N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)-4-[4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)piperazin-1-yl]benzamide?

The canonical SMILES for N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)-4-[4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)piperazin-1-yl]benzamide is O=C(NS(=O)(=O)c1ccc(NCC2CCOCC2)c([N+](=O)[O-])c1)c1ccc(N2CCN(C3CCCCc4ccccc43)CC2)cc1Oc1cnc2[nH]ccc2c1.

What is the InChIKey of N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)-4-[4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)piperazin-1-yl]benzamide?

The InChIKey is LLHCSBVUGZBHBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H45N7O7S/c49-41(45-56(52,53)33-10-12-36(38(25-33)48(50)51)43-26-28-14-21-54-22-15-28)35-11-9-31(24-39(35)55-32-23-30-13-16-42-40(30)44-27-32)46-17-19-47(20-18-46)37-8-4-2-6-29-5-1-3-7-34(29)37/h1,3,5,7,9-13,16,23-25,27-28,37,43H,2,4,6,8,14-15,17-22,26H2,(H,42,44)(H,45,49).

What are the key properties of N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)-4-[4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)piperazin-1-yl]benzamide?

N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)-4-[4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)piperazin-1-yl]benzamide has a molecular weight of 779.92 g/mol, XLogP of 6.81, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)-4-[4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)piperazin-1-yl]benzamide is sourced from PubChem (CID 171769012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).