methyl 2-[4-[[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino]piperidin-1-yl]sulfonylbenzoate

C34H30Cl2N4O4S — CID 121471615

IUPACmethyl 2-[4-[[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino]piperidin-1-yl]sulfonylbenzoate
SMILESCOC(=O)c1ccccc1S(=O)(=O)N1CCC(Nc2cnnc3ccc(C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)cc23)CC1
InChIInChI=1S/C34H30Cl2N4O4S/c1-44-34(41)28-4-2-3-5-32(28)45(42,43)40-18-16-27(17-19-40)38-31-21-37-39-30-15-10-24(20-29(30)31)33(22-6-11-25(35)12-7-22)23-8-13-26(36)14-9-23/h2-15,20-21,27,33H,16-19H2,1H3,(H,38,39)
InChIKeyXXTPVKKPMDFRMJ-UHFFFAOYSA-N
MW661.61 g/mol
LogP7.17
Rot. Bonds8

About methyl 2-[4-[[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino]piperidin-1-yl]sulfonylbenzoate

methyl 2-[4-[[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino]piperidin-1-yl]sulfonylbenzoate (PubChem CID 121471615) has the molecular formula C34H30Cl2N4O4S and a molecular weight of 661.61 g/mol. Its IUPAC name is methyl 2-[4-[[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino]piperidin-1-yl]sulfonylbenzoate.

Molecular Properties

Compound Namemethyl 2-[4-[[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino]piperidin-1-yl]sulfonylbenzoate
PubChem CID121471615
Molecular FormulaC34H30Cl2N4O4S
Molecular Weight661.61 g/mol
Exact Mass660.14
IUPAC Namemethyl 2-[4-[[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino]piperidin-1-yl]sulfonylbenzoate
SMILESCOC(=O)c1ccccc1S(=O)(=O)N1CCC(Nc2cnnc3ccc(C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)cc23)CC1
InChIInChI=1S/C34H30Cl2N4O4S/c1-44-34(41)28-4-2-3-5-32(28)45(42,43)40-18-16-27(17-19-40)38-31-21-37-39-30-15-10-24(20-29(30)31)33(22-6-11-25(35)12-7-22)23-8-13-26(36)14-9-23/h2-15,20-21,27,33H,16-19H2,1H3,(H,38,39)
InChIKeyXXTPVKKPMDFRMJ-UHFFFAOYSA-N
XLogP7.17
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.61
LogP ≤ 57.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 2-[4-[[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino]piperidin-1-yl]sulfonylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino]piperidin-1-yl]sulfonylbenzoate?
The IUPAC name of methyl 2-[4-[[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino]piperidin-1-yl]sulfonylbenzoate (CID 121471615) is methyl 2-[4-[[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino]piperidin-1-yl]sulfonylbenzoate.
What is the SMILES notation for methyl 2-[4-[[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino]piperidin-1-yl]sulfonylbenzoate?
The canonical SMILES for methyl 2-[4-[[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino]piperidin-1-yl]sulfonylbenzoate is COC(=O)c1ccccc1S(=O)(=O)N1CCC(Nc2cnnc3ccc(C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)cc23)CC1.
What is the InChIKey of methyl 2-[4-[[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino]piperidin-1-yl]sulfonylbenzoate?
The InChIKey is XXTPVKKPMDFRMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30Cl2N4O4S/c1-44-34(41)28-4-2-3-5-32(28)45(42,43)40-18-16-27(17-19-40)38-31-21-37-39-30-15-10-24(20-29(30)31)33(22-6-11-25(35)12-7-22)23-8-13-26(36)14-9-23/h2-15,20-21,27,33H,16-19H2,1H3,(H,38,39).
What are the key properties of methyl 2-[4-[[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino]piperidin-1-yl]sulfonylbenzoate?
methyl 2-[4-[[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino]piperidin-1-yl]sulfonylbenzoate has a molecular weight of 661.61 g/mol, XLogP of 7.17, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino]piperidin-1-yl]sulfonylbenzoate is sourced from PubChem (CID 121471615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).