2,4-dichloro-5-piperidin-1-ylsulfonyl-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]benzamide

C22H18Cl2F4N4O3S — CID 19286580

About 2,4-dichloro-5-piperidin-1-ylsulfonyl-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]benzamide

2,4-dichloro-5-piperidin-1-ylsulfonyl-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]benzamide (PubChem CID 19286580) has the molecular formula C22H18Cl2F4N4O3S and a molecular weight of 565.38 g/mol. Its IUPAC name is 2,4-dichloro-5-piperidin-1-ylsulfonyl-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]benzamide.

Molecular Properties

• Compound Name: 2,4-dichloro-5-piperidin-1-ylsulfonyl-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]benzamide
• PubChem CID: 19286580
• Molecular Formula: C22H18Cl2F4N4O3S
• Molecular Weight: 565.38 g/mol
• Exact Mass: 564.04
• IUPAC Name: 2,4-dichloro-5-piperidin-1-ylsulfonyl-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]benzamide
• SMILES: O=C(Nc1ccn(Cc2c(F)c(F)cc(F)c2F)n1)c1cc(S(=O)(=O)N2CCCCC2)c(Cl)cc1Cl
• InChI: InChI=1S/C22H18Cl2F4N4O3S/c23-14-9-15(24)18(36(34,35)32-5-2-1-3-6-32)8-12(14)22(33)29-19-4-7-31(30-19)11-13-20(27)16(25)10-17(26)21(13)28/h4,7-10H,1-3,5-6,11H2,(H,29,30,33)
• InChIKey: HJDUASPWJMYIST-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 84.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.38
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-5-piperidin-1-ylsulfonyl-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]benzamide?

The IUPAC name of 2,4-dichloro-5-piperidin-1-ylsulfonyl-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]benzamide (CID 19286580) is 2,4-dichloro-5-piperidin-1-ylsulfonyl-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]benzamide.

What is the SMILES notation for 2,4-dichloro-5-piperidin-1-ylsulfonyl-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]benzamide?

The canonical SMILES for 2,4-dichloro-5-piperidin-1-ylsulfonyl-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]benzamide is O=C(Nc1ccn(Cc2c(F)c(F)cc(F)c2F)n1)c1cc(S(=O)(=O)N2CCCCC2)c(Cl)cc1Cl.

What is the InChIKey of 2,4-dichloro-5-piperidin-1-ylsulfonyl-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]benzamide?

The InChIKey is HJDUASPWJMYIST-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl2F4N4O3S/c23-14-9-15(24)18(36(34,35)32-5-2-1-3-6-32)8-12(14)22(33)29-19-4-7-31(30-19)11-13-20(27)16(25)10-17(26)21(13)28/h4,7-10H,1-3,5-6,11H2,(H,29,30,33).

What are the key properties of 2,4-dichloro-5-piperidin-1-ylsulfonyl-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]benzamide?

2,4-dichloro-5-piperidin-1-ylsulfonyl-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]benzamide has a molecular weight of 565.38 g/mol, XLogP of 5.22, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-dichloro-5-piperidin-1-ylsulfonyl-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]benzamide is sourced from PubChem (CID 19286580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).