2-[(6,7-difluoro-1H-indol-5-yl)oxy]-N-[4-[(4-morpholin-4-ylcyclohexyl)amino]-3-nitrophenyl]sulfonylbenzamide

C31H31F2N5O7S — CID 154118980

About 2-[(6,7-difluoro-1H-indol-5-yl)oxy]-N-[4-[(4-morpholin-4-ylcyclohexyl)amino]-3-nitrophenyl]sulfonylbenzamide

2-[(6,7-difluoro-1H-indol-5-yl)oxy]-N-[4-[(4-morpholin-4-ylcyclohexyl)amino]-3-nitrophenyl]sulfonylbenzamide (PubChem CID 154118980) has the molecular formula C31H31F2N5O7S and a molecular weight of 655.68 g/mol. Its IUPAC name is 2-[(6,7-difluoro-1H-indol-5-yl)oxy]-N-[4-[(4-morpholin-4-ylcyclohexyl)amino]-3-nitrophenyl]sulfonylbenzamide.

Molecular Properties

• Compound Name: 2-[(6,7-difluoro-1H-indol-5-yl)oxy]-N-[4-[(4-morpholin-4-ylcyclohexyl)amino]-3-nitrophenyl]sulfonylbenzamide
• PubChem CID: 154118980
• Molecular Formula: C31H31F2N5O7S
• Molecular Weight: 655.68 g/mol
• Exact Mass: 655.19
• IUPAC Name: 2-[(6,7-difluoro-1H-indol-5-yl)oxy]-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)c1ccccc1Oc1cc2cc[nH]c2c(F)c1F
• InChI: InChI=1S/C31H31F2N5O7S/c32-28-27(17-19-11-12-34-30(19)29(28)33)45-26-4-2-1-3-23(26)31(39)36-46(42,43)22-9-10-24(25(18-22)38(40)41)35-20-5-7-21(8-6-20)37-13-15-44-16-14-37/h1-4,9-12,17-18,20-21,34-35H,5-8,13-16H2,(H,36,39)
• InChIKey: PWJLVGVBQSFROP-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 155.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.68
LogP ≤ 5	5.32
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-[(6,7-difluoro-1H-indol-5-yl)oxy]-N-[4-[(4-morpholin-4-ylcyclohexyl)amino]-3-nitrophenyl]sulfonylbenzamide?

The IUPAC name of 2-[(6,7-difluoro-1H-indol-5-yl)oxy]-N-[4-[(4-morpholin-4-ylcyclohexyl)amino]-3-nitrophenyl]sulfonylbenzamide (CID 154118980) is 2-[(6,7-difluoro-1H-indol-5-yl)oxy]-N-[4-[(4-morpholin-4-ylcyclohexyl)amino]-3-nitrophenyl]sulfonylbenzamide.

What is the SMILES notation for 2-[(6,7-difluoro-1H-indol-5-yl)oxy]-N-[4-[(4-morpholin-4-ylcyclohexyl)amino]-3-nitrophenyl]sulfonylbenzamide?

The canonical SMILES for 2-[(6,7-difluoro-1H-indol-5-yl)oxy]-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)c1ccccc1Oc1cc2cc[nH]c2c(F)c1F.

What is the InChIKey of 2-[(6,7-difluoro-1H-indol-5-yl)oxy]-N-[4-[(4-morpholin-4-ylcyclohexyl)amino]-3-nitrophenyl]sulfonylbenzamide?

The InChIKey is PWJLVGVBQSFROP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F2N5O7S/c32-28-27(17-19-11-12-34-30(19)29(28)33)45-26-4-2-1-3-23(26)31(39)36-46(42,43)22-9-10-24(25(18-22)38(40)41)35-20-5-7-21(8-6-20)37-13-15-44-16-14-37/h1-4,9-12,17-18,20-21,34-35H,5-8,13-16H2,(H,36,39).

What are the key properties of 2-[(6,7-difluoro-1H-indol-5-yl)oxy]-N-[4-[(4-morpholin-4-ylcyclohexyl)amino]-3-nitrophenyl]sulfonylbenzamide?

2-[(6,7-difluoro-1H-indol-5-yl)oxy]-N-[4-[(4-morpholin-4-ylcyclohexyl)amino]-3-nitrophenyl]sulfonylbenzamide has a molecular weight of 655.68 g/mol, XLogP of 5.32, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(6,7-difluoro-1H-indol-5-yl)oxy]-N-[4-[(4-morpholin-4-ylcyclohexyl)amino]-3-nitrophenyl]sulfonylbenzamide is sourced from PubChem (CID 154118980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).