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

C33H30Cl2N4O3S — CID 126617142

IUPAC4-[4-[5-[bis(4-chlorophenyl)methyl]-1-methylindazol-3-yl]piperidin-1-yl]sulfonylbenzamide
SMILESCn1nc(C2CCN(S(=O)(=O)c3ccc(C(N)=O)cc3)CC2)c2cc(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)ccc21
InChIInChI=1S/C33H30Cl2N4O3S/c1-38-30-15-8-25(31(21-2-9-26(34)10-3-21)22-4-11-27(35)12-5-22)20-29(30)32(37-38)23-16-18-39(19-17-23)43(41,42)28-13-6-24(7-14-28)33(36)40/h2-15,20,23,31H,16-19H2,1H3,(H2,36,40)
InChIKeyVKDBYVJPZIZHOD-UHFFFAOYSA-N
MW633.60 g/mol
LogP6.73
Rot. Bonds7

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

4-[4-[5-[bis(4-chlorophenyl)methyl]-1-methylindazol-3-yl]piperidin-1-yl]sulfonylbenzamide (PubChem CID 126617142) has the molecular formula C33H30Cl2N4O3S and a molecular weight of 633.60 g/mol. Its IUPAC name is 4-[4-[5-[bis(4-chlorophenyl)methyl]-1-methylindazol-3-yl]piperidin-1-yl]sulfonylbenzamide.

Molecular Properties

Compound Name4-[4-[5-[bis(4-chlorophenyl)methyl]-1-methylindazol-3-yl]piperidin-1-yl]sulfonylbenzamide
PubChem CID126617142
Molecular FormulaC33H30Cl2N4O3S
Molecular Weight633.60 g/mol
Exact Mass632.14
IUPAC Name4-[4-[5-[bis(4-chlorophenyl)methyl]-1-methylindazol-3-yl]piperidin-1-yl]sulfonylbenzamide
SMILESCn1nc(C2CCN(S(=O)(=O)c3ccc(C(N)=O)cc3)CC2)c2cc(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)ccc21
InChIInChI=1S/C33H30Cl2N4O3S/c1-38-30-15-8-25(31(21-2-9-26(34)10-3-21)22-4-11-27(35)12-5-22)20-29(30)32(37-38)23-16-18-39(19-17-23)43(41,42)28-13-6-24(7-14-28)33(36)40/h2-15,20,23,31H,16-19H2,1H3,(H2,36,40)
InChIKeyVKDBYVJPZIZHOD-UHFFFAOYSA-N
XLogP6.73
TPSA98.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.60
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-[bis(4-chlorophenyl)methyl]-1-methylindazol-3-yl]piperidin-1-yl]sulfonylbenzamide?
The IUPAC name of 4-[4-[5-[bis(4-chlorophenyl)methyl]-1-methylindazol-3-yl]piperidin-1-yl]sulfonylbenzamide (CID 126617142) is 4-[4-[5-[bis(4-chlorophenyl)methyl]-1-methylindazol-3-yl]piperidin-1-yl]sulfonylbenzamide.
What is the SMILES notation for 4-[4-[5-[bis(4-chlorophenyl)methyl]-1-methylindazol-3-yl]piperidin-1-yl]sulfonylbenzamide?
The canonical SMILES for 4-[4-[5-[bis(4-chlorophenyl)methyl]-1-methylindazol-3-yl]piperidin-1-yl]sulfonylbenzamide is Cn1nc(C2CCN(S(=O)(=O)c3ccc(C(N)=O)cc3)CC2)c2cc(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)ccc21.
What is the InChIKey of 4-[4-[5-[bis(4-chlorophenyl)methyl]-1-methylindazol-3-yl]piperidin-1-yl]sulfonylbenzamide?
The InChIKey is VKDBYVJPZIZHOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30Cl2N4O3S/c1-38-30-15-8-25(31(21-2-9-26(34)10-3-21)22-4-11-27(35)12-5-22)20-29(30)32(37-38)23-16-18-39(19-17-23)43(41,42)28-13-6-24(7-14-28)33(36)40/h2-15,20,23,31H,16-19H2,1H3,(H2,36,40).
What are the key properties of 4-[4-[5-[bis(4-chlorophenyl)methyl]-1-methylindazol-3-yl]piperidin-1-yl]sulfonylbenzamide?
4-[4-[5-[bis(4-chlorophenyl)methyl]-1-methylindazol-3-yl]piperidin-1-yl]sulfonylbenzamide has a molecular weight of 633.60 g/mol, XLogP of 6.73, 7 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]-1-methylindazol-3-yl]piperidin-1-yl]sulfonylbenzamide is sourced from PubChem (CID 126617142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).