4-[4-[5-[bis(4-chlorophenyl)methyl]-1-(2-hydroxyethyl)indazol-3-yl]piperidin-1-yl]sulfonylbenzamide

C34H32Cl2N4O4S — CID 126617149

About 4-[4-[5-[bis(4-chlorophenyl)methyl]-1-(2-hydroxyethyl)indazol-3-yl]piperidin-1-yl]sulfonylbenzamide

4-[4-[5-[bis(4-chlorophenyl)methyl]-1-(2-hydroxyethyl)indazol-3-yl]piperidin-1-yl]sulfonylbenzamide (PubChem CID 126617149) has the molecular formula C34H32Cl2N4O4S and a molecular weight of 663.63 g/mol. Its IUPAC name is 4-[4-[5-[bis(4-chlorophenyl)methyl]-1-(2-hydroxyethyl)indazol-3-yl]piperidin-1-yl]sulfonylbenzamide.

Molecular Properties

• Compound Name: 4-[4-[5-[bis(4-chlorophenyl)methyl]-1-(2-hydroxyethyl)indazol-3-yl]piperidin-1-yl]sulfonylbenzamide
• PubChem CID: 126617149
• Molecular Formula: C34H32Cl2N4O4S
• Molecular Weight: 663.63 g/mol
• Exact Mass: 662.15
• IUPAC Name: 4-[4-[5-[bis(4-chlorophenyl)methyl]-1-(2-hydroxyethyl)indazol-3-yl]piperidin-1-yl]sulfonylbenzamide
• SMILES: NC(=O)c1ccc(S(=O)(=O)N2CCC(c3nn(CCO)c4ccc(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)cc34)CC2)cc1
• InChI: InChI=1S/C34H32Cl2N4O4S/c35-27-8-1-22(2-9-27)32(23-3-10-28(36)11-4-23)26-7-14-31-30(21-26)33(38-40(31)19-20-41)24-15-17-39(18-16-24)45(43,44)29-12-5-25(6-13-29)34(37)42/h1-14,21,24,32,41H,15-20H2,(H2,37,42)
• InChIKey: PNYUDSFREVFTLV-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 118.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.63
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-[bis(4-chlorophenyl)methyl]-1-(2-hydroxyethyl)indazol-3-yl]piperidin-1-yl]sulfonylbenzamide?

The IUPAC name of 4-[4-[5-[bis(4-chlorophenyl)methyl]-1-(2-hydroxyethyl)indazol-3-yl]piperidin-1-yl]sulfonylbenzamide (CID 126617149) is 4-[4-[5-[bis(4-chlorophenyl)methyl]-1-(2-hydroxyethyl)indazol-3-yl]piperidin-1-yl]sulfonylbenzamide.

What is the SMILES notation for 4-[4-[5-[bis(4-chlorophenyl)methyl]-1-(2-hydroxyethyl)indazol-3-yl]piperidin-1-yl]sulfonylbenzamide?

The canonical SMILES for 4-[4-[5-[bis(4-chlorophenyl)methyl]-1-(2-hydroxyethyl)indazol-3-yl]piperidin-1-yl]sulfonylbenzamide is NC(=O)c1ccc(S(=O)(=O)N2CCC(c3nn(CCO)c4ccc(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)cc34)CC2)cc1.

What is the InChIKey of 4-[4-[5-[bis(4-chlorophenyl)methyl]-1-(2-hydroxyethyl)indazol-3-yl]piperidin-1-yl]sulfonylbenzamide?

The InChIKey is PNYUDSFREVFTLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32Cl2N4O4S/c35-27-8-1-22(2-9-27)32(23-3-10-28(36)11-4-23)26-7-14-31-30(21-26)33(38-40(31)19-20-41)24-15-17-39(18-16-24)45(43,44)29-12-5-25(6-13-29)34(37)42/h1-14,21,24,32,41H,15-20H2,(H2,37,42).

What are the key properties of 4-[4-[5-[bis(4-chlorophenyl)methyl]-1-(2-hydroxyethyl)indazol-3-yl]piperidin-1-yl]sulfonylbenzamide?

4-[4-[5-[bis(4-chlorophenyl)methyl]-1-(2-hydroxyethyl)indazol-3-yl]piperidin-1-yl]sulfonylbenzamide has a molecular weight of 663.63 g/mol, XLogP of 6.18, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[5-[bis(4-chlorophenyl)methyl]-1-(2-hydroxyethyl)indazol-3-yl]piperidin-1-yl]sulfonylbenzamide is sourced from PubChem (CID 126617149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).