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

C35H32Cl2N4O3S — CID 126616856

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

4-[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]sulfonylbenzamide (PubChem CID 126616856) has the molecular formula C35H32Cl2N4O3S and a molecular weight of 659.64 g/mol. Its IUPAC name is 4-[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]sulfonylbenzamide.

Molecular Properties

• Compound Name: 4-[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]sulfonylbenzamide
• PubChem CID: 126616856
• Molecular Formula: C35H32Cl2N4O3S
• Molecular Weight: 659.64 g/mol
• Exact Mass: 658.16
• IUPAC Name: 4-[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]sulfonylbenzamide
• SMILES: NC(=O)c1ccc(S(=O)(=O)N2CCC(c3c4cc(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)ccc4nn3C3CC3)CC2)cc1
• InChI: InChI=1S/C35H32Cl2N4O3S/c36-27-8-1-22(2-9-27)33(23-3-10-28(37)11-4-23)26-7-16-32-31(21-26)34(41(39-32)29-12-13-29)24-17-19-40(20-18-24)45(43,44)30-14-5-25(6-15-30)35(38)42/h1-11,14-16,21,24,29,33H,12-13,17-20H2,(H2,38,42)
• InChIKey: BHARWYGADBALNN-UHFFFAOYSA-N
• XLogP: 7.53
• TPSA: 98.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.64
LogP ≤ 5	7.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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]-2-cyclopropylindazol-3-yl]piperidin-1-yl]sulfonylbenzamide?

The IUPAC name of 4-[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]sulfonylbenzamide (CID 126616856) is 4-[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]sulfonylbenzamide.

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

The canonical SMILES for 4-[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]sulfonylbenzamide is NC(=O)c1ccc(S(=O)(=O)N2CCC(c3c4cc(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)ccc4nn3C3CC3)CC2)cc1.

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

The InChIKey is BHARWYGADBALNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32Cl2N4O3S/c36-27-8-1-22(2-9-27)33(23-3-10-28(37)11-4-23)26-7-16-32-31(21-26)34(41(39-32)29-12-13-29)24-17-19-40(20-18-24)45(43,44)30-14-5-25(6-15-30)35(38)42/h1-11,14-16,21,24,29,33H,12-13,17-20H2,(H2,38,42).

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

4-[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]sulfonylbenzamide has a molecular weight of 659.64 g/mol, XLogP of 7.53, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]sulfonylbenzamide is sourced from PubChem (CID 126616856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).