2-[4-[1-(4-chloro-2-fluorophenyl)-3,6-dihydro-2H-pyridin-4-yl]-3-methyl-1,2-oxazol-5-yl]-4-N,4-N-dimethylbenzene-1,4-disulfonamide

C23H24ClFN4O5S2 — CID 175794002

About 2-[4-[1-(4-chloro-2-fluorophenyl)-3,6-dihydro-2H-pyridin-4-yl]-3-methyl-1,2-oxazol-5-yl]-4-N,4-N-dimethylbenzene-1,4-disulfonamide

2-[4-[1-(4-chloro-2-fluorophenyl)-3,6-dihydro-2H-pyridin-4-yl]-3-methyl-1,2-oxazol-5-yl]-4-N,4-N-dimethylbenzene-1,4-disulfonamide (PubChem CID 175794002) has the molecular formula C23H24ClFN4O5S2 and a molecular weight of 555.05 g/mol. Its IUPAC name is 2-[4-[1-(4-chloro-2-fluorophenyl)-3,6-dihydro-2H-pyridin-4-yl]-3-methyl-1,2-oxazol-5-yl]-4-N,4-N-dimethylbenzene-1,4-disulfonamide.

Molecular Properties

• Compound Name: 2-[4-[1-(4-chloro-2-fluorophenyl)-3,6-dihydro-2H-pyridin-4-yl]-3-methyl-1,2-oxazol-5-yl]-4-N,4-N-dimethylbenzene-1,4-disulfonamide
• PubChem CID: 175794002
• Molecular Formula: C23H24ClFN4O5S2
• Molecular Weight: 555.05 g/mol
• Exact Mass: 554.09
• IUPAC Name: 2-[4-[1-(4-chloro-2-fluorophenyl)-3,6-dihydro-2H-pyridin-4-yl]-3-methyl-1,2-oxazol-5-yl]-4-N,4-N-dimethylbenzene-1,4-disulfonamide
• SMILES: Cc1noc(-c2cc(S(=O)(=O)N(C)C)ccc2S(N)(=O)=O)c1C1=CCN(c2ccc(Cl)cc2F)CC1
• InChI: InChI=1S/C23H24ClFN4O5S2/c1-14-22(15-8-10-29(11-9-15)20-6-4-16(24)12-19(20)25)23(34-27-14)18-13-17(36(32,33)28(2)3)5-7-21(18)35(26,30)31/h4-8,12-13H,9-11H2,1-3H3,(H2,26,30,31)
• InChIKey: XXYZVEQGQHJSHS-UHFFFAOYSA-N
• XLogP: 3.63
• TPSA: 126.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.05
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(4-chloro-2-fluorophenyl)-3,6-dihydro-2H-pyridin-4-yl]-3-methyl-1,2-oxazol-5-yl]-4-N,4-N-dimethylbenzene-1,4-disulfonamide?

The IUPAC name of 2-[4-[1-(4-chloro-2-fluorophenyl)-3,6-dihydro-2H-pyridin-4-yl]-3-methyl-1,2-oxazol-5-yl]-4-N,4-N-dimethylbenzene-1,4-disulfonamide (CID 175794002) is 2-[4-[1-(4-chloro-2-fluorophenyl)-3,6-dihydro-2H-pyridin-4-yl]-3-methyl-1,2-oxazol-5-yl]-4-N,4-N-dimethylbenzene-1,4-disulfonamide.

What is the SMILES notation for 2-[4-[1-(4-chloro-2-fluorophenyl)-3,6-dihydro-2H-pyridin-4-yl]-3-methyl-1,2-oxazol-5-yl]-4-N,4-N-dimethylbenzene-1,4-disulfonamide?

The canonical SMILES for 2-[4-[1-(4-chloro-2-fluorophenyl)-3,6-dihydro-2H-pyridin-4-yl]-3-methyl-1,2-oxazol-5-yl]-4-N,4-N-dimethylbenzene-1,4-disulfonamide is Cc1noc(-c2cc(S(=O)(=O)N(C)C)ccc2S(N)(=O)=O)c1C1=CCN(c2ccc(Cl)cc2F)CC1.

What is the InChIKey of 2-[4-[1-(4-chloro-2-fluorophenyl)-3,6-dihydro-2H-pyridin-4-yl]-3-methyl-1,2-oxazol-5-yl]-4-N,4-N-dimethylbenzene-1,4-disulfonamide?

The InChIKey is XXYZVEQGQHJSHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClFN4O5S2/c1-14-22(15-8-10-29(11-9-15)20-6-4-16(24)12-19(20)25)23(34-27-14)18-13-17(36(32,33)28(2)3)5-7-21(18)35(26,30)31/h4-8,12-13H,9-11H2,1-3H3,(H2,26,30,31).

What are the key properties of 2-[4-[1-(4-chloro-2-fluorophenyl)-3,6-dihydro-2H-pyridin-4-yl]-3-methyl-1,2-oxazol-5-yl]-4-N,4-N-dimethylbenzene-1,4-disulfonamide?

2-[4-[1-(4-chloro-2-fluorophenyl)-3,6-dihydro-2H-pyridin-4-yl]-3-methyl-1,2-oxazol-5-yl]-4-N,4-N-dimethylbenzene-1,4-disulfonamide has a molecular weight of 555.05 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[1-(4-chloro-2-fluorophenyl)-3,6-dihydro-2H-pyridin-4-yl]-3-methyl-1,2-oxazol-5-yl]-4-N,4-N-dimethylbenzene-1,4-disulfonamide is sourced from PubChem (CID 175794002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).