3-chloro-5-fluoro-N-[5-(3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-2-(3-piperidin-1-ylpropoxy)-3-pyridinyl]benzenesulfonamide;hydrochloride

C34H36Cl2FN5O4S — CID 167658717

About 3-chloro-5-fluoro-N-[5-(3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-2-(3-piperidin-1-ylpropoxy)-3-pyridinyl]benzenesulfonamide;hydrochloride

3-chloro-5-fluoro-N-[5-(3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-2-(3-piperidin-1-ylpropoxy)-3-pyridinyl]benzenesulfonamide;hydrochloride (PubChem CID 167658717) has the molecular formula C34H36Cl2FN5O4S and a molecular weight of 700.66 g/mol. Its IUPAC name is 3-chloro-5-fluoro-N-[5-(3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-2-(3-piperidin-1-ylpropoxy)-3-pyridinyl]benzenesulfonamide;hydrochloride.

Molecular Properties

• Compound Name: 3-chloro-5-fluoro-N-[5-(3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-2-(3-piperidin-1-ylpropoxy)-3-pyridinyl]benzenesulfonamide;hydrochloride
• PubChem CID: 167658717
• Molecular Formula: C34H36Cl2FN5O4S
• Molecular Weight: 700.66 g/mol
• Exact Mass: 699.18
• IUPAC Name: 3-chloro-5-fluoro-N-[5-(3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-2-(3-piperidin-1-ylpropoxy)-3-pyridinyl]benzenesulfonamide;hydrochloride
• SMILES: CN1C(=O)C2(CCC2)c2c1cnc1ccc(-c3cnc(OCCCN4CCCCC4)c(NS(=O)(=O)c4cc(F)cc(Cl)c4)c3)cc21.Cl
• InChI: InChI=1S/C34H35ClFN5O4S.ClH/c1-40-30-21-37-28-8-7-22(15-27(28)31(30)34(33(40)42)9-5-10-34)23-16-29(39-46(43,44)26-18-24(35)17-25(36)19-26)32(38-20-23)45-14-6-13-41-11-3-2-4-12-41;/h7-8,15-21,39H,2-6,9-14H2,1H3;1H
• InChIKey: BGJDKWHTAYBLGL-UHFFFAOYSA-N
• XLogP: 6.96
• TPSA: 104.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.66
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-fluoro-N-[5-(3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-2-(3-piperidin-1-ylpropoxy)-3-pyridinyl]benzenesulfonamide;hydrochloride?

The IUPAC name of 3-chloro-5-fluoro-N-[5-(3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-2-(3-piperidin-1-ylpropoxy)-3-pyridinyl]benzenesulfonamide;hydrochloride (CID 167658717) is 3-chloro-5-fluoro-N-[5-(3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-2-(3-piperidin-1-ylpropoxy)-3-pyridinyl]benzenesulfonamide;hydrochloride.

What is the SMILES notation for 3-chloro-5-fluoro-N-[5-(3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-2-(3-piperidin-1-ylpropoxy)-3-pyridinyl]benzenesulfonamide;hydrochloride?

The canonical SMILES for 3-chloro-5-fluoro-N-[5-(3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-2-(3-piperidin-1-ylpropoxy)-3-pyridinyl]benzenesulfonamide;hydrochloride is CN1C(=O)C2(CCC2)c2c1cnc1ccc(-c3cnc(OCCCN4CCCCC4)c(NS(=O)(=O)c4cc(F)cc(Cl)c4)c3)cc21.Cl.

What is the InChIKey of 3-chloro-5-fluoro-N-[5-(3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-2-(3-piperidin-1-ylpropoxy)-3-pyridinyl]benzenesulfonamide;hydrochloride?

The InChIKey is BGJDKWHTAYBLGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35ClFN5O4S.ClH/c1-40-30-21-37-28-8-7-22(15-27(28)31(30)34(33(40)42)9-5-10-34)23-16-29(39-46(43,44)26-18-24(35)17-25(36)19-26)32(38-20-23)45-14-6-13-41-11-3-2-4-12-41;/h7-8,15-21,39H,2-6,9-14H2,1H3;1H.

What are the key properties of 3-chloro-5-fluoro-N-[5-(3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-2-(3-piperidin-1-ylpropoxy)-3-pyridinyl]benzenesulfonamide;hydrochloride?

3-chloro-5-fluoro-N-[5-(3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-2-(3-piperidin-1-ylpropoxy)-3-pyridinyl]benzenesulfonamide;hydrochloride has a molecular weight of 700.66 g/mol, XLogP of 6.96, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-5-fluoro-N-[5-(3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-2-(3-piperidin-1-ylpropoxy)-3-pyridinyl]benzenesulfonamide;hydrochloride is sourced from PubChem (CID 167658717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).