3-chloro-5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-4-(2-methyl-4-nitroanilino)pyridine-2-sulfonamide

C24H23ClFN5O5S — CID 118412635

About 3-chloro-5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-4-(2-methyl-4-nitroanilino)pyridine-2-sulfonamide

3-chloro-5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-4-(2-methyl-4-nitroanilino)pyridine-2-sulfonamide (PubChem CID 118412635) has the molecular formula C24H23ClFN5O5S and a molecular weight of 548.00 g/mol. Its IUPAC name is 3-chloro-5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-4-(2-methyl-4-nitroanilino)pyridine-2-sulfonamide.

Molecular Properties

• Compound Name: 3-chloro-5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-4-(2-methyl-4-nitroanilino)pyridine-2-sulfonamide
• PubChem CID: 118412635
• Molecular Formula: C24H23ClFN5O5S
• Molecular Weight: 548.00 g/mol
• Exact Mass: 547.11
• IUPAC Name: 3-chloro-5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-4-(2-methyl-4-nitroanilino)pyridine-2-sulfonamide
• SMILES: Cc1cc([N+](=O)[O-])ccc1Nc1c(C(=O)N2CCC(c3ccc(F)cc3)CC2)cnc(S(N)(=O)=O)c1Cl
• InChI: InChI=1S/C24H23ClFN5O5S/c1-14-12-18(31(33)34)6-7-20(14)29-22-19(13-28-23(21(22)25)37(27,35)36)24(32)30-10-8-16(9-11-30)15-2-4-17(26)5-3-15/h2-7,12-13,16H,8-11H2,1H3,(H,28,29)(H2,27,35,36)
• InChIKey: VBNKJBYTSGQCTN-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 148.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.00
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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 3-chloro-5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-4-(2-methyl-4-nitroanilino)pyridine-2-sulfonamide?

The IUPAC name of 3-chloro-5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-4-(2-methyl-4-nitroanilino)pyridine-2-sulfonamide (CID 118412635) is 3-chloro-5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-4-(2-methyl-4-nitroanilino)pyridine-2-sulfonamide.

What is the SMILES notation for 3-chloro-5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-4-(2-methyl-4-nitroanilino)pyridine-2-sulfonamide?

The canonical SMILES for 3-chloro-5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-4-(2-methyl-4-nitroanilino)pyridine-2-sulfonamide is Cc1cc([N+](=O)[O-])ccc1Nc1c(C(=O)N2CCC(c3ccc(F)cc3)CC2)cnc(S(N)(=O)=O)c1Cl.

What is the InChIKey of 3-chloro-5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-4-(2-methyl-4-nitroanilino)pyridine-2-sulfonamide?

The InChIKey is VBNKJBYTSGQCTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClFN5O5S/c1-14-12-18(31(33)34)6-7-20(14)29-22-19(13-28-23(21(22)25)37(27,35)36)24(32)30-10-8-16(9-11-30)15-2-4-17(26)5-3-15/h2-7,12-13,16H,8-11H2,1H3,(H,28,29)(H2,27,35,36).

What are the key properties of 3-chloro-5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-4-(2-methyl-4-nitroanilino)pyridine-2-sulfonamide?

3-chloro-5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-4-(2-methyl-4-nitroanilino)pyridine-2-sulfonamide has a molecular weight of 548.00 g/mol, XLogP of 4.50, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-4-(2-methyl-4-nitroanilino)pyridine-2-sulfonamide is sourced from PubChem (CID 118412635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).