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

C33H28Cl2N4O4S — CID 121471777

IUPAC4-[4-[[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino]piperidin-1-yl]sulfonylbenzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)N2CCC(Nc3cnnc4ccc(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)cc34)CC2)cc1
InChIInChI=1S/C33H28Cl2N4O4S/c34-25-8-1-21(2-9-25)32(22-3-10-26(35)11-4-22)24-7-14-30-29(19-24)31(20-36-38-30)37-27-15-17-39(18-16-27)44(42,43)28-12-5-23(6-13-28)33(40)41/h1-14,19-20,27,32H,15-18H2,(H,37,38)(H,40,41)
InChIKeyZFRAZLYVFXGQBV-UHFFFAOYSA-N
MW647.58 g/mol
LogP7.08
Rot. Bonds8

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

4-[4-[[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino]piperidin-1-yl]sulfonylbenzoic acid (PubChem CID 121471777) has the molecular formula C33H28Cl2N4O4S and a molecular weight of 647.58 g/mol. Its IUPAC name is 4-[4-[[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino]piperidin-1-yl]sulfonylbenzoic acid.

Molecular Properties

Compound Name4-[4-[[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino]piperidin-1-yl]sulfonylbenzoic acid
PubChem CID121471777
Molecular FormulaC33H28Cl2N4O4S
Molecular Weight647.58 g/mol
Exact Mass646.12
IUPAC Name4-[4-[[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino]piperidin-1-yl]sulfonylbenzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)N2CCC(Nc3cnnc4ccc(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)cc34)CC2)cc1
InChIInChI=1S/C33H28Cl2N4O4S/c34-25-8-1-21(2-9-25)32(22-3-10-26(35)11-4-22)24-7-14-30-29(19-24)31(20-36-38-30)37-27-15-17-39(18-16-27)44(42,43)28-12-5-23(6-13-28)33(40)41/h1-14,19-20,27,32H,15-18H2,(H,37,38)(H,40,41)
InChIKeyZFRAZLYVFXGQBV-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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Related Compounds

3-[[4-([6-[Bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino)piperidin-1-yl]methyl]benzoic acid
CID 121471776
2-[4-([6-[Bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino)piperidine-1-sulfonyl]benzoic acid
CID 121471603
4-[4-[5-[Bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]sulfonyl-2-fluorobenzoic acid
CID 126616874
3-[4-([6-[Bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino)piperidine-1-sulfonyl]benzoic acid
CID 121471693
5-[4-([6-[Bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino)piperidine-1-sulfonyl]thiophene-2-carboxylic acid
CID 121471760
5-[[4-([6-[Bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino)piperidin-1-yl]methyl]thiophene-2-carboxylic acid
CID 121471761
5-[4-([6-[Bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino)piperidine-1-sulfonyl]thiophene-3-carboxylic acid
CID 121471786
4-[4-[5-[Bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]sulfonylbenzoic acid
CID 126616868
4-[4-[5-[Bis(4-chlorophenyl)methyl]-1-methylindazol-3-yl]piperidin-1-yl]sulfonylbenzoic acid
CID 126617144
4-[4-[5-[Bis(4-chlorophenyl)methyl]-1-cyclopropylindazol-3-yl]piperidin-1-yl]sulfonylbenzoic acid
CID 132470998
3-[2-[4-([6-[Bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino)piperidin-1-yl]ethyl]benzoic acid
CID 121471606
4-[[4-([6-[Bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino)piperidin-1-yl]methyl]benzoic acid
CID 121471608

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino]piperidin-1-yl]sulfonylbenzoic acid?
The IUPAC name of 4-[4-[[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino]piperidin-1-yl]sulfonylbenzoic acid (CID 121471777) is 4-[4-[[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino]piperidin-1-yl]sulfonylbenzoic acid.
What is the SMILES notation for 4-[4-[[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino]piperidin-1-yl]sulfonylbenzoic acid?
The canonical SMILES for 4-[4-[[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino]piperidin-1-yl]sulfonylbenzoic acid is O=C(O)c1ccc(S(=O)(=O)N2CCC(Nc3cnnc4ccc(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)cc34)CC2)cc1.
What is the InChIKey of 4-[4-[[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino]piperidin-1-yl]sulfonylbenzoic acid?
The InChIKey is ZFRAZLYVFXGQBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28Cl2N4O4S/c34-25-8-1-21(2-9-25)32(22-3-10-26(35)11-4-22)24-7-14-30-29(19-24)31(20-36-38-30)37-27-15-17-39(18-16-27)44(42,43)28-12-5-23(6-13-28)33(40)41/h1-14,19-20,27,32H,15-18H2,(H,37,38)(H,40,41).
What are the key properties of 4-[4-[[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino]piperidin-1-yl]sulfonylbenzoic acid?
4-[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 4-[4-[[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino]piperidin-1-yl]sulfonylbenzoic acid is sourced from PubChem (CID 121471777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).