3-[4-[[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino]piperidin-1-yl]sulfonylbenzoic acid

C33H28Cl2N4O4S — CID 121471693

IUPAC3-[4-[[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino]piperidin-1-yl]sulfonylbenzoic acid
SMILESO=C(O)c1cccc(S(=O)(=O)N2CCC(Nc3cnnc4ccc(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)cc34)CC2)c1
InChIInChI=1S/C33H28Cl2N4O4S/c34-25-9-4-21(5-10-25)32(22-6-11-26(35)12-7-22)23-8-13-30-29(19-23)31(20-36-38-30)37-27-14-16-39(17-15-27)44(42,43)28-3-1-2-24(18-28)33(40)41/h1-13,18-20,27,32H,14-17H2,(H,37,38)(H,40,41)
InChIKeySNMIAFJBLMKJRI-UHFFFAOYSA-N
MW647.58 g/mol
LogP7.08
Rot. Bonds8

About 3-[4-[[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino]piperidin-1-yl]sulfonylbenzoic acid

3-[4-[[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino]piperidin-1-yl]sulfonylbenzoic acid (PubChem CID 121471693) has the molecular formula C33H28Cl2N4O4S and a molecular weight of 647.58 g/mol. Its IUPAC name is 3-[4-[[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino]piperidin-1-yl]sulfonylbenzoic acid.

Molecular Properties

Compound Name3-[4-[[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino]piperidin-1-yl]sulfonylbenzoic acid
PubChem CID121471693
Molecular FormulaC33H28Cl2N4O4S
Molecular Weight647.58 g/mol
Exact Mass646.12
IUPAC Name3-[4-[[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino]piperidin-1-yl]sulfonylbenzoic acid
SMILESO=C(O)c1cccc(S(=O)(=O)N2CCC(Nc3cnnc4ccc(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)cc34)CC2)c1
InChIInChI=1S/C33H28Cl2N4O4S/c34-25-9-4-21(5-10-25)32(22-6-11-26(35)12-7-22)23-8-13-30-29(19-23)31(20-36-38-30)37-27-14-16-39(17-15-27)44(42,43)28-3-1-2-24(18-28)33(40)41/h1-13,18-20,27,32H,14-17H2,(H,37,38)(H,40,41)
InChIKeySNMIAFJBLMKJRI-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 3-[4-[[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino]piperidin-1-yl]sulfonylbenzoic acid?
The IUPAC name of 3-[4-[[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino]piperidin-1-yl]sulfonylbenzoic acid (CID 121471693) is 3-[4-[[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino]piperidin-1-yl]sulfonylbenzoic acid.
What is the SMILES notation for 3-[4-[[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino]piperidin-1-yl]sulfonylbenzoic acid?
The canonical SMILES for 3-[4-[[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino]piperidin-1-yl]sulfonylbenzoic acid is O=C(O)c1cccc(S(=O)(=O)N2CCC(Nc3cnnc4ccc(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)cc34)CC2)c1.
What is the InChIKey of 3-[4-[[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino]piperidin-1-yl]sulfonylbenzoic acid?
The InChIKey is SNMIAFJBLMKJRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28Cl2N4O4S/c34-25-9-4-21(5-10-25)32(22-6-11-26(35)12-7-22)23-8-13-30-29(19-23)31(20-36-38-30)37-27-14-16-39(17-15-27)44(42,43)28-3-1-2-24(18-28)33(40)41/h1-13,18-20,27,32H,14-17H2,(H,37,38)(H,40,41).
What are the key properties of 3-[4-[[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino]piperidin-1-yl]sulfonylbenzoic acid?
3-[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 3-[4-[[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino]piperidin-1-yl]sulfonylbenzoic acid is sourced from PubChem (CID 121471693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).