2-(1H-indol-4-yloxy)-N-[4-[(4-morpholin-4-ylcyclohexyl)amino]-3-nitrophenyl]sulfonylbenzamide

C31H33N5O7S — CID 68635350

About 2-(1H-indol-4-yloxy)-N-[4-[(4-morpholin-4-ylcyclohexyl)amino]-3-nitrophenyl]sulfonylbenzamide

2-(1H-indol-4-yloxy)-N-[4-[(4-morpholin-4-ylcyclohexyl)amino]-3-nitrophenyl]sulfonylbenzamide (PubChem CID 68635350) has the molecular formula C31H33N5O7S and a molecular weight of 619.70 g/mol. Its IUPAC name is 2-(1H-indol-4-yloxy)-N-[4-[(4-morpholin-4-ylcyclohexyl)amino]-3-nitrophenyl]sulfonylbenzamide.

Molecular Properties

• Compound Name: 2-(1H-indol-4-yloxy)-N-[4-[(4-morpholin-4-ylcyclohexyl)amino]-3-nitrophenyl]sulfonylbenzamide
• PubChem CID: 68635350
• Molecular Formula: C31H33N5O7S
• Molecular Weight: 619.70 g/mol
• Exact Mass: 619.21
• IUPAC Name: 2-(1H-indol-4-yloxy)-N-[4-[(4-morpholin-4-ylcyclohexyl)amino]-3-nitrophenyl]sulfonylbenzamide
• SMILES: O=C(NS(=O)(=O)c1ccc(NC2CCC(N3CCOCC3)CC2)c([N+](=O)[O-])c1)c1ccccc1Oc1cccc2[nH]ccc12
• InChI: InChI=1S/C31H33N5O7S/c37-31(25-4-1-2-6-30(25)43-29-7-3-5-26-24(29)14-15-32-26)34-44(40,41)23-12-13-27(28(20-23)36(38)39)33-21-8-10-22(11-9-21)35-16-18-42-19-17-35/h1-7,12-15,20-22,32-33H,8-11,16-19H2,(H,34,37)
• InChIKey: QZTXYLOZJHYGRF-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 155.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.70
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	3
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 2-(1H-indol-4-yloxy)-N-[4-[(4-morpholin-4-ylcyclohexyl)amino]-3-nitrophenyl]sulfonylbenzamide?

The IUPAC name of 2-(1H-indol-4-yloxy)-N-[4-[(4-morpholin-4-ylcyclohexyl)amino]-3-nitrophenyl]sulfonylbenzamide (CID 68635350) is 2-(1H-indol-4-yloxy)-N-[4-[(4-morpholin-4-ylcyclohexyl)amino]-3-nitrophenyl]sulfonylbenzamide.

What is the SMILES notation for 2-(1H-indol-4-yloxy)-N-[4-[(4-morpholin-4-ylcyclohexyl)amino]-3-nitrophenyl]sulfonylbenzamide?

The canonical SMILES for 2-(1H-indol-4-yloxy)-N-[4-[(4-morpholin-4-ylcyclohexyl)amino]-3-nitrophenyl]sulfonylbenzamide is O=C(NS(=O)(=O)c1ccc(NC2CCC(N3CCOCC3)CC2)c([N+](=O)[O-])c1)c1ccccc1Oc1cccc2[nH]ccc12.

What is the InChIKey of 2-(1H-indol-4-yloxy)-N-[4-[(4-morpholin-4-ylcyclohexyl)amino]-3-nitrophenyl]sulfonylbenzamide?

The InChIKey is QZTXYLOZJHYGRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N5O7S/c37-31(25-4-1-2-6-30(25)43-29-7-3-5-26-24(29)14-15-32-26)34-44(40,41)23-12-13-27(28(20-23)36(38)39)33-21-8-10-22(11-9-21)35-16-18-42-19-17-35/h1-7,12-15,20-22,32-33H,8-11,16-19H2,(H,34,37).

What are the key properties of 2-(1H-indol-4-yloxy)-N-[4-[(4-morpholin-4-ylcyclohexyl)amino]-3-nitrophenyl]sulfonylbenzamide?

2-(1H-indol-4-yloxy)-N-[4-[(4-morpholin-4-ylcyclohexyl)amino]-3-nitrophenyl]sulfonylbenzamide has a molecular weight of 619.70 g/mol, XLogP of 5.04, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1H-indol-4-yloxy)-N-[4-[(4-morpholin-4-ylcyclohexyl)amino]-3-nitrophenyl]sulfonylbenzamide is sourced from PubChem (CID 68635350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).