N-[(Z)-[[7-(5-chloropyrimidin-2-yl)-4,7-diazaspiro[2.5]octan-4-yl]-(2,6-dichloro-4-fluorophenyl)methylidene]amino]-4-methylbenzenesulfonamide

C24H22Cl3FN6O2S — CID 170608144

About N-[(Z)-[[7-(5-chloropyrimidin-2-yl)-4,7-diazaspiro[2.5]octan-4-yl]-(2,6-dichloro-4-fluorophenyl)methylidene]amino]-4-methylbenzenesulfonamide

N-[(Z)-[[7-(5-chloropyrimidin-2-yl)-4,7-diazaspiro[2.5]octan-4-yl]-(2,6-dichloro-4-fluorophenyl)methylidene]amino]-4-methylbenzenesulfonamide (PubChem CID 170608144) has the molecular formula C24H22Cl3FN6O2S and a molecular weight of 583.90 g/mol. Its IUPAC name is N-[(Z)-[[7-(5-chloropyrimidin-2-yl)-4,7-diazaspiro[2.5]octan-4-yl]-(2,6-dichloro-4-fluorophenyl)methylidene]amino]-4-methylbenzenesulfonamide.

Molecular Properties

• Compound Name: N-[(Z)-[[7-(5-chloropyrimidin-2-yl)-4,7-diazaspiro[2.5]octan-4-yl]-(2,6-dichloro-4-fluorophenyl)methylidene]amino]-4-methylbenzenesulfonamide
• PubChem CID: 170608144
• Molecular Formula: C24H22Cl3FN6O2S
• Molecular Weight: 583.90 g/mol
• Exact Mass: 582.06
• IUPAC Name: N-[(Z)-[[7-(5-chloropyrimidin-2-yl)-4,7-diazaspiro[2.5]octan-4-yl]-(2,6-dichloro-4-fluorophenyl)methylidene]amino]-4-methylbenzenesulfonamide
• SMILES: Cc1ccc(S(=O)(=O)N/N=C(/c2c(Cl)cc(F)cc2Cl)N2CCN(c3ncc(Cl)cn3)CC23CC3)cc1
• InChI: InChI=1S/C24H22Cl3FN6O2S/c1-15-2-4-18(5-3-15)37(35,36)32-31-22(21-19(26)10-17(28)11-20(21)27)34-9-8-33(14-24(34)6-7-24)23-29-12-16(25)13-30-23/h2-5,10-13,32H,6-9,14H2,1H3/b31-22-
• InChIKey: ISZBXJMAMAARRO-VAMRJTSQSA-N
• XLogP: 4.88
• TPSA: 90.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.90
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[[7-(5-chloropyrimidin-2-yl)-4,7-diazaspiro[2.5]octan-4-yl]-(2,6-dichloro-4-fluorophenyl)methylidene]amino]-4-methylbenzenesulfonamide?

The IUPAC name of N-[(Z)-[[7-(5-chloropyrimidin-2-yl)-4,7-diazaspiro[2.5]octan-4-yl]-(2,6-dichloro-4-fluorophenyl)methylidene]amino]-4-methylbenzenesulfonamide (CID 170608144) is N-[(Z)-[[7-(5-chloropyrimidin-2-yl)-4,7-diazaspiro[2.5]octan-4-yl]-(2,6-dichloro-4-fluorophenyl)methylidene]amino]-4-methylbenzenesulfonamide.

What is the SMILES notation for N-[(Z)-[[7-(5-chloropyrimidin-2-yl)-4,7-diazaspiro[2.5]octan-4-yl]-(2,6-dichloro-4-fluorophenyl)methylidene]amino]-4-methylbenzenesulfonamide?

The canonical SMILES for N-[(Z)-[[7-(5-chloropyrimidin-2-yl)-4,7-diazaspiro[2.5]octan-4-yl]-(2,6-dichloro-4-fluorophenyl)methylidene]amino]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N/N=C(/c2c(Cl)cc(F)cc2Cl)N2CCN(c3ncc(Cl)cn3)CC23CC3)cc1.

What is the InChIKey of N-[(Z)-[[7-(5-chloropyrimidin-2-yl)-4,7-diazaspiro[2.5]octan-4-yl]-(2,6-dichloro-4-fluorophenyl)methylidene]amino]-4-methylbenzenesulfonamide?

The InChIKey is ISZBXJMAMAARRO-VAMRJTSQSA-N. The full InChI is InChI=1S/C24H22Cl3FN6O2S/c1-15-2-4-18(5-3-15)37(35,36)32-31-22(21-19(26)10-17(28)11-20(21)27)34-9-8-33(14-24(34)6-7-24)23-29-12-16(25)13-30-23/h2-5,10-13,32H,6-9,14H2,1H3/b31-22-.

What are the key properties of N-[(Z)-[[7-(5-chloropyrimidin-2-yl)-4,7-diazaspiro[2.5]octan-4-yl]-(2,6-dichloro-4-fluorophenyl)methylidene]amino]-4-methylbenzenesulfonamide?

N-[(Z)-[[7-(5-chloropyrimidin-2-yl)-4,7-diazaspiro[2.5]octan-4-yl]-(2,6-dichloro-4-fluorophenyl)methylidene]amino]-4-methylbenzenesulfonamide has a molecular weight of 583.90 g/mol, XLogP of 4.88, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-[[7-(5-chloropyrimidin-2-yl)-4,7-diazaspiro[2.5]octan-4-yl]-(2,6-dichloro-4-fluorophenyl)methylidene]amino]-4-methylbenzenesulfonamide is sourced from PubChem (CID 170608144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).