2,4-dichloro-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]-5-piperidin-1-ylsulfonylbenzamide

C22H17Cl2F5N4O3S — CID 19286881

About 2,4-dichloro-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]-5-piperidin-1-ylsulfonylbenzamide

2,4-dichloro-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]-5-piperidin-1-ylsulfonylbenzamide (PubChem CID 19286881) has the molecular formula C22H17Cl2F5N4O3S and a molecular weight of 583.37 g/mol. Its IUPAC name is 2,4-dichloro-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]-5-piperidin-1-ylsulfonylbenzamide.

Molecular Properties

• Compound Name: 2,4-dichloro-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]-5-piperidin-1-ylsulfonylbenzamide
• PubChem CID: 19286881
• Molecular Formula: C22H17Cl2F5N4O3S
• Molecular Weight: 583.37 g/mol
• Exact Mass: 582.03
• IUPAC Name: 2,4-dichloro-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]-5-piperidin-1-ylsulfonylbenzamide
• SMILES: O=C(Nc1ccn(Cc2c(F)c(F)c(F)c(F)c2F)n1)c1cc(S(=O)(=O)N2CCCCC2)c(Cl)cc1Cl
• InChI: InChI=1S/C22H17Cl2F5N4O3S/c23-13-9-14(24)15(37(35,36)33-5-2-1-3-6-33)8-11(13)22(34)30-16-4-7-32(31-16)10-12-17(25)19(27)21(29)20(28)18(12)26/h4,7-9H,1-3,5-6,10H2,(H,30,31,34)
• InChIKey: OAMZJAGCFGDYAH-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 84.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.37
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2,4-dichloro-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]-5-piperidin-1-ylsulfonylbenzamide (CID 19286881) is 2,4-dichloro-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]-5-piperidin-1-ylsulfonylbenzamide.

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

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

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

The InChIKey is OAMZJAGCFGDYAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl2F5N4O3S/c23-13-9-14(24)15(37(35,36)33-5-2-1-3-6-33)8-11(13)22(34)30-16-4-7-32(31-16)10-12-17(25)19(27)21(29)20(28)18(12)26/h4,7-9H,1-3,5-6,10H2,(H,30,31,34).

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

2,4-dichloro-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]-5-piperidin-1-ylsulfonylbenzamide has a molecular weight of 583.37 g/mol, XLogP of 5.36, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-dichloro-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]-5-piperidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 19286881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).