N-[4-(ethylamino)-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)-4-[4-(3-thiophen-2-ylprop-2-ynyl)piperazin-1-yl]benzamide

C33H31N7O6S2 — CID 171585951

About N-[4-(ethylamino)-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)-4-[4-(3-thiophen-2-ylprop-2-ynyl)piperazin-1-yl]benzamide

N-[4-(ethylamino)-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)-4-[4-(3-thiophen-2-ylprop-2-ynyl)piperazin-1-yl]benzamide (PubChem CID 171585951) has the molecular formula C33H31N7O6S2 and a molecular weight of 685.79 g/mol. Its IUPAC name is N-[4-(ethylamino)-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)-4-[4-(3-thiophen-2-ylprop-2-ynyl)piperazin-1-yl]benzamide.

Molecular Properties

• Compound Name: N-[4-(ethylamino)-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)-4-[4-(3-thiophen-2-ylprop-2-ynyl)piperazin-1-yl]benzamide
• PubChem CID: 171585951
• Molecular Formula: C33H31N7O6S2
• Molecular Weight: 685.79 g/mol
• Exact Mass: 685.18
• IUPAC Name: N-[4-(ethylamino)-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)-4-[4-(3-thiophen-2-ylprop-2-ynyl)piperazin-1-yl]benzamide
• SMILES: CCNc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(CC#Cc4cccs4)CC3)cc2Oc2cnc3[nH]ccc3c2)cc1[N+](=O)[O-]
• InChI: InChI=1S/C33H31N7O6S2/c1-2-34-29-10-8-27(21-30(29)40(42)43)48(44,45)37-33(41)28-9-7-24(20-31(28)46-25-19-23-11-12-35-32(23)36-22-25)39-16-14-38(15-17-39)13-3-5-26-6-4-18-47-26/h4,6-12,18-22,34H,2,13-17H2,1H3,(H,35,36)(H,37,41)
• InChIKey: LEKCXTGXJUCBPH-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 162.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	685.79
LogP ≤ 5	5.05
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-(ethylamino)-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)-4-[4-(3-thiophen-2-ylprop-2-ynyl)piperazin-1-yl]benzamide?

The IUPAC name of N-[4-(ethylamino)-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)-4-[4-(3-thiophen-2-ylprop-2-ynyl)piperazin-1-yl]benzamide (CID 171585951) is N-[4-(ethylamino)-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)-4-[4-(3-thiophen-2-ylprop-2-ynyl)piperazin-1-yl]benzamide.

What is the SMILES notation for N-[4-(ethylamino)-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)-4-[4-(3-thiophen-2-ylprop-2-ynyl)piperazin-1-yl]benzamide?

The canonical SMILES for N-[4-(ethylamino)-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)-4-[4-(3-thiophen-2-ylprop-2-ynyl)piperazin-1-yl]benzamide is CCNc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(CC#Cc4cccs4)CC3)cc2Oc2cnc3[nH]ccc3c2)cc1[N+](=O)[O-].

What is the InChIKey of N-[4-(ethylamino)-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)-4-[4-(3-thiophen-2-ylprop-2-ynyl)piperazin-1-yl]benzamide?

The InChIKey is LEKCXTGXJUCBPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31N7O6S2/c1-2-34-29-10-8-27(21-30(29)40(42)43)48(44,45)37-33(41)28-9-7-24(20-31(28)46-25-19-23-11-12-35-32(23)36-22-25)39-16-14-38(15-17-39)13-3-5-26-6-4-18-47-26/h4,6-12,18-22,34H,2,13-17H2,1H3,(H,35,36)(H,37,41).

What are the key properties of N-[4-(ethylamino)-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)-4-[4-(3-thiophen-2-ylprop-2-ynyl)piperazin-1-yl]benzamide?

N-[4-(ethylamino)-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)-4-[4-(3-thiophen-2-ylprop-2-ynyl)piperazin-1-yl]benzamide has a molecular weight of 685.79 g/mol, XLogP of 5.05, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(ethylamino)-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)-4-[4-(3-thiophen-2-ylprop-2-ynyl)piperazin-1-yl]benzamide is sourced from PubChem (CID 171585951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).