3-chloro-5-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]-4-(3-methylanilino)pyridine-2-sulfonamide

C24H22ClFN4O3S — CID 118412379

About 3-chloro-5-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]-4-(3-methylanilino)pyridine-2-sulfonamide

3-chloro-5-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]-4-(3-methylanilino)pyridine-2-sulfonamide (PubChem CID 118412379) has the molecular formula C24H22ClFN4O3S and a molecular weight of 500.98 g/mol. Its IUPAC name is 3-chloro-5-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]-4-(3-methylanilino)pyridine-2-sulfonamide.

Molecular Properties

• Compound Name: 3-chloro-5-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]-4-(3-methylanilino)pyridine-2-sulfonamide
• PubChem CID: 118412379
• Molecular Formula: C24H22ClFN4O3S
• Molecular Weight: 500.98 g/mol
• Exact Mass: 500.11
• IUPAC Name: 3-chloro-5-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]-4-(3-methylanilino)pyridine-2-sulfonamide
• SMILES: Cc1cccc(Nc2c(C(=O)N3CC=C(c4ccc(F)cc4)CC3)cnc(S(N)(=O)=O)c2Cl)c1
• InChI: InChI=1S/C24H22ClFN4O3S/c1-15-3-2-4-19(13-15)29-22-20(14-28-23(21(22)25)34(27,32)33)24(31)30-11-9-17(10-12-30)16-5-7-18(26)8-6-16/h2-9,13-14H,10-12H2,1H3,(H,28,29)(H2,27,32,33)
• InChIKey: BKFWDXOTVFABSG-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 105.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.98
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]-4-(3-methylanilino)pyridine-2-sulfonamide?

The IUPAC name of 3-chloro-5-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]-4-(3-methylanilino)pyridine-2-sulfonamide (CID 118412379) is 3-chloro-5-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]-4-(3-methylanilino)pyridine-2-sulfonamide.

What is the SMILES notation for 3-chloro-5-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]-4-(3-methylanilino)pyridine-2-sulfonamide?

The canonical SMILES for 3-chloro-5-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]-4-(3-methylanilino)pyridine-2-sulfonamide is Cc1cccc(Nc2c(C(=O)N3CC=C(c4ccc(F)cc4)CC3)cnc(S(N)(=O)=O)c2Cl)c1.

What is the InChIKey of 3-chloro-5-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]-4-(3-methylanilino)pyridine-2-sulfonamide?

The InChIKey is BKFWDXOTVFABSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClFN4O3S/c1-15-3-2-4-19(13-15)29-22-20(14-28-23(21(22)25)34(27,32)33)24(31)30-11-9-17(10-12-30)16-5-7-18(26)8-6-16/h2-9,13-14H,10-12H2,1H3,(H,28,29)(H2,27,32,33).

What are the key properties of 3-chloro-5-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]-4-(3-methylanilino)pyridine-2-sulfonamide?

3-chloro-5-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]-4-(3-methylanilino)pyridine-2-sulfonamide has a molecular weight of 500.98 g/mol, XLogP of 4.50, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-5-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]-4-(3-methylanilino)pyridine-2-sulfonamide is sourced from PubChem (CID 118412379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).