N-[[(3R)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]methyl]-2,1,3-benzoxadiazole-4-sulfonamide

C22H16Cl3N5O3S — CID 59411095

About N-[[(3R)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]methyl]-2,1,3-benzoxadiazole-4-sulfonamide

N-[[(3R)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]methyl]-2,1,3-benzoxadiazole-4-sulfonamide (PubChem CID 59411095) has the molecular formula C22H16Cl3N5O3S and a molecular weight of 536.83 g/mol. Its IUPAC name is N-[[(3R)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]methyl]-2,1,3-benzoxadiazole-4-sulfonamide.

Molecular Properties

• Compound Name: N-[[(3R)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]methyl]-2,1,3-benzoxadiazole-4-sulfonamide
• PubChem CID: 59411095
• Molecular Formula: C22H16Cl3N5O3S
• Molecular Weight: 536.83 g/mol
• Exact Mass: 535.00
• IUPAC Name: N-[[(3R)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]methyl]-2,1,3-benzoxadiazole-4-sulfonamide
• SMILES: O=S(=O)(NCC1=NN(c2ccc(Cl)cc2Cl)[C@@H](c2ccc(Cl)cc2)C1)c1cccc2nonc12
• InChI: InChI=1S/C22H16Cl3N5O3S/c23-14-6-4-13(5-7-14)20-11-16(27-30(20)19-9-8-15(24)10-17(19)25)12-26-34(31,32)21-3-1-2-18-22(21)29-33-28-18/h1-10,20,26H,11-12H2/t20-/m1/s1
• InChIKey: COKAFSZTIZIUTA-HXUWFJFHSA-N
• XLogP: 5.47
• TPSA: 100.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.83
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[[(3R)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]methyl]-2,1,3-benzoxadiazole-4-sulfonamide?

The IUPAC name of N-[[(3R)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]methyl]-2,1,3-benzoxadiazole-4-sulfonamide (CID 59411095) is N-[[(3R)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]methyl]-2,1,3-benzoxadiazole-4-sulfonamide.

What is the SMILES notation for N-[[(3R)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]methyl]-2,1,3-benzoxadiazole-4-sulfonamide?

The canonical SMILES for N-[[(3R)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]methyl]-2,1,3-benzoxadiazole-4-sulfonamide is O=S(=O)(NCC1=NN(c2ccc(Cl)cc2Cl)[C@@H](c2ccc(Cl)cc2)C1)c1cccc2nonc12.

What is the InChIKey of N-[[(3R)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]methyl]-2,1,3-benzoxadiazole-4-sulfonamide?

The InChIKey is COKAFSZTIZIUTA-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H16Cl3N5O3S/c23-14-6-4-13(5-7-14)20-11-16(27-30(20)19-9-8-15(24)10-17(19)25)12-26-34(31,32)21-3-1-2-18-22(21)29-33-28-18/h1-10,20,26H,11-12H2/t20-/m1/s1.

What are the key properties of N-[[(3R)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]methyl]-2,1,3-benzoxadiazole-4-sulfonamide?

N-[[(3R)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]methyl]-2,1,3-benzoxadiazole-4-sulfonamide has a molecular weight of 536.83 g/mol, XLogP of 5.47, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(3R)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]methyl]-2,1,3-benzoxadiazole-4-sulfonamide is sourced from PubChem (CID 59411095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).