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

C33H28Cl2N4O4S — CID 121471603

IUPAC2-[4-[[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino]piperidin-1-yl]sulfonylbenzoic acid
SMILESO=C(O)c1ccccc1S(=O)(=O)N1CCC(Nc2cnnc3ccc(C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)cc23)CC1
InChIInChI=1S/C33H28Cl2N4O4S/c34-24-10-5-21(6-11-24)32(22-7-12-25(35)13-8-22)23-9-14-29-28(19-23)30(20-36-38-29)37-26-15-17-39(18-16-26)44(42,43)31-4-2-1-3-27(31)33(40)41/h1-14,19-20,26,32H,15-18H2,(H,37,38)(H,40,41)
InChIKeyITZSQLJPQWMJBB-UHFFFAOYSA-N
MW647.58 g/mol
LogP7.08
Rot. Bonds8

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

2-[4-[[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino]piperidin-1-yl]sulfonylbenzoic acid (PubChem CID 121471603) has the molecular formula C33H28Cl2N4O4S and a molecular weight of 647.58 g/mol. Its IUPAC name is 2-[4-[[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino]piperidin-1-yl]sulfonylbenzoic acid.

Molecular Properties

Compound Name2-[4-[[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino]piperidin-1-yl]sulfonylbenzoic acid
PubChem CID121471603
Molecular FormulaC33H28Cl2N4O4S
Molecular Weight647.58 g/mol
Exact Mass646.12
IUPAC Name2-[4-[[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino]piperidin-1-yl]sulfonylbenzoic acid
SMILESO=C(O)c1ccccc1S(=O)(=O)N1CCC(Nc2cnnc3ccc(C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)cc23)CC1
InChIInChI=1S/C33H28Cl2N4O4S/c34-24-10-5-21(6-11-24)32(22-7-12-25(35)13-8-22)23-9-14-29-28(19-23)30(20-36-38-29)37-26-15-17-39(18-16-26)44(42,43)31-4-2-1-3-27(31)33(40)41/h1-14,19-20,26,32H,15-18H2,(H,37,38)(H,40,41)
InChIKeyITZSQLJPQWMJBB-UHFFFAOYSA-N
XLogP7.08
TPSA112.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.58
LogP ≤ 57.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 2-[4-[[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino]piperidin-1-yl]sulfonylbenzoic acid?
The IUPAC name of 2-[4-[[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino]piperidin-1-yl]sulfonylbenzoic acid (CID 121471603) is 2-[4-[[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino]piperidin-1-yl]sulfonylbenzoic acid.
What is the SMILES notation for 2-[4-[[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino]piperidin-1-yl]sulfonylbenzoic acid?
The canonical SMILES for 2-[4-[[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino]piperidin-1-yl]sulfonylbenzoic acid is O=C(O)c1ccccc1S(=O)(=O)N1CCC(Nc2cnnc3ccc(C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)cc23)CC1.
What is the InChIKey of 2-[4-[[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino]piperidin-1-yl]sulfonylbenzoic acid?
The InChIKey is ITZSQLJPQWMJBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28Cl2N4O4S/c34-24-10-5-21(6-11-24)32(22-7-12-25(35)13-8-22)23-9-14-29-28(19-23)30(20-36-38-29)37-26-15-17-39(18-16-26)44(42,43)31-4-2-1-3-27(31)33(40)41/h1-14,19-20,26,32H,15-18H2,(H,37,38)(H,40,41).
What are the key properties of 2-[4-[[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino]piperidin-1-yl]sulfonylbenzoic acid?
2-[4-[[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino]piperidin-1-yl]sulfonylbenzoic acid has a molecular weight of 647.58 g/mol, XLogP of 7.08, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino]piperidin-1-yl]sulfonylbenzoic acid is sourced from PubChem (CID 121471603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).