2,4-dichloro-N-[3-(4,5-dichloro-3-methylpyrazol-1-yl)propyl]-5-piperidin-1-ylsulfonylbenzamide

C19H22Cl4N4O3S — CID 19332140

About 2,4-dichloro-N-[3-(4,5-dichloro-3-methylpyrazol-1-yl)propyl]-5-piperidin-1-ylsulfonylbenzamide

2,4-dichloro-N-[3-(4,5-dichloro-3-methylpyrazol-1-yl)propyl]-5-piperidin-1-ylsulfonylbenzamide (PubChem CID 19332140) has the molecular formula C19H22Cl4N4O3S and a molecular weight of 528.29 g/mol. Its IUPAC name is 2,4-dichloro-N-[3-(4,5-dichloro-3-methylpyrazol-1-yl)propyl]-5-piperidin-1-ylsulfonylbenzamide.

Molecular Properties

• Compound Name: 2,4-dichloro-N-[3-(4,5-dichloro-3-methylpyrazol-1-yl)propyl]-5-piperidin-1-ylsulfonylbenzamide
• PubChem CID: 19332140
• Molecular Formula: C19H22Cl4N4O3S
• Molecular Weight: 528.29 g/mol
• Exact Mass: 526.02
• IUPAC Name: 2,4-dichloro-N-[3-(4,5-dichloro-3-methylpyrazol-1-yl)propyl]-5-piperidin-1-ylsulfonylbenzamide
• SMILES: Cc1nn(CCCNC(=O)c2cc(S(=O)(=O)N3CCCCC3)c(Cl)cc2Cl)c(Cl)c1Cl
• InChI: InChI=1S/C19H22Cl4N4O3S/c1-12-17(22)18(23)27(25-12)9-5-6-24-19(28)13-10-16(15(21)11-14(13)20)31(29,30)26-7-3-2-4-8-26/h10-11H,2-9H2,1H3,(H,24,28)
• InChIKey: ZWNNQLPQVPARAD-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 84.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.29
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[3-(4,5-dichloro-3-methylpyrazol-1-yl)propyl]-5-piperidin-1-ylsulfonylbenzamide?

The IUPAC name of 2,4-dichloro-N-[3-(4,5-dichloro-3-methylpyrazol-1-yl)propyl]-5-piperidin-1-ylsulfonylbenzamide (CID 19332140) is 2,4-dichloro-N-[3-(4,5-dichloro-3-methylpyrazol-1-yl)propyl]-5-piperidin-1-ylsulfonylbenzamide.

What is the SMILES notation for 2,4-dichloro-N-[3-(4,5-dichloro-3-methylpyrazol-1-yl)propyl]-5-piperidin-1-ylsulfonylbenzamide?

The canonical SMILES for 2,4-dichloro-N-[3-(4,5-dichloro-3-methylpyrazol-1-yl)propyl]-5-piperidin-1-ylsulfonylbenzamide is Cc1nn(CCCNC(=O)c2cc(S(=O)(=O)N3CCCCC3)c(Cl)cc2Cl)c(Cl)c1Cl.

What is the InChIKey of 2,4-dichloro-N-[3-(4,5-dichloro-3-methylpyrazol-1-yl)propyl]-5-piperidin-1-ylsulfonylbenzamide?

The InChIKey is ZWNNQLPQVPARAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22Cl4N4O3S/c1-12-17(22)18(23)27(25-12)9-5-6-24-19(28)13-10-16(15(21)11-14(13)20)31(29,30)26-7-3-2-4-8-26/h10-11H,2-9H2,1H3,(H,24,28).

What are the key properties of 2,4-dichloro-N-[3-(4,5-dichloro-3-methylpyrazol-1-yl)propyl]-5-piperidin-1-ylsulfonylbenzamide?

2,4-dichloro-N-[3-(4,5-dichloro-3-methylpyrazol-1-yl)propyl]-5-piperidin-1-ylsulfonylbenzamide has a molecular weight of 528.29 g/mol, XLogP of 4.80, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-dichloro-N-[3-(4,5-dichloro-3-methylpyrazol-1-yl)propyl]-5-piperidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 19332140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).