5-[4-[[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino]piperidin-1-yl]sulfonylthiophene-2-carboxylic acid

C31H26Cl2N4O4S2 — CID 121471760

IUPAC5-[4-[[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino]piperidin-1-yl]sulfonylthiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(S(=O)(=O)N2CCC(Nc3cnnc4ccc(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)cc34)CC2)s1
InChIInChI=1S/C31H26Cl2N4O4S2/c32-22-6-1-19(2-7-22)30(20-3-8-23(33)9-4-20)21-5-10-26-25(17-21)27(18-34-36-26)35-24-13-15-37(16-14-24)43(40,41)29-12-11-28(42-29)31(38)39/h1-12,17-18,24,30H,13-16H2,(H,35,36)(H,38,39)
InChIKeyQADRXXCLHROGOB-UHFFFAOYSA-N
MW653.61 g/mol
LogP7.14
Rot. Bonds8

About 5-[4-[[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino]piperidin-1-yl]sulfonylthiophene-2-carboxylic acid

5-[4-[[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino]piperidin-1-yl]sulfonylthiophene-2-carboxylic acid (PubChem CID 121471760) has the molecular formula C31H26Cl2N4O4S2 and a molecular weight of 653.61 g/mol. Its IUPAC name is 5-[4-[[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino]piperidin-1-yl]sulfonylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[4-[[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino]piperidin-1-yl]sulfonylthiophene-2-carboxylic acid
PubChem CID121471760
Molecular FormulaC31H26Cl2N4O4S2
Molecular Weight653.61 g/mol
Exact Mass652.08
IUPAC Name5-[4-[[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino]piperidin-1-yl]sulfonylthiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(S(=O)(=O)N2CCC(Nc3cnnc4ccc(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)cc34)CC2)s1
InChIInChI=1S/C31H26Cl2N4O4S2/c32-22-6-1-19(2-7-22)30(20-3-8-23(33)9-4-20)21-5-10-26-25(17-21)27(18-34-36-26)35-24-13-15-37(16-14-24)43(40,41)29-12-11-28(42-29)31(38)39/h1-12,17-18,24,30H,13-16H2,(H,35,36)(H,38,39)
InChIKeyQADRXXCLHROGOB-UHFFFAOYSA-N
XLogP7.14
TPSA112.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.61
LogP ≤ 57.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 5-[4-[[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino]piperidin-1-yl]sulfonylthiophene-2-carboxylic acid?
The IUPAC name of 5-[4-[[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino]piperidin-1-yl]sulfonylthiophene-2-carboxylic acid (CID 121471760) is 5-[4-[[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino]piperidin-1-yl]sulfonylthiophene-2-carboxylic acid.
What is the SMILES notation for 5-[4-[[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino]piperidin-1-yl]sulfonylthiophene-2-carboxylic acid?
The canonical SMILES for 5-[4-[[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino]piperidin-1-yl]sulfonylthiophene-2-carboxylic acid is O=C(O)c1ccc(S(=O)(=O)N2CCC(Nc3cnnc4ccc(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)cc34)CC2)s1.
What is the InChIKey of 5-[4-[[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino]piperidin-1-yl]sulfonylthiophene-2-carboxylic acid?
The InChIKey is QADRXXCLHROGOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26Cl2N4O4S2/c32-22-6-1-19(2-7-22)30(20-3-8-23(33)9-4-20)21-5-10-26-25(17-21)27(18-34-36-26)35-24-13-15-37(16-14-24)43(40,41)29-12-11-28(42-29)31(38)39/h1-12,17-18,24,30H,13-16H2,(H,35,36)(H,38,39).
What are the key properties of 5-[4-[[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino]piperidin-1-yl]sulfonylthiophene-2-carboxylic acid?
5-[4-[[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino]piperidin-1-yl]sulfonylthiophene-2-carboxylic acid has a molecular weight of 653.61 g/mol, XLogP of 7.14, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino]piperidin-1-yl]sulfonylthiophene-2-carboxylic acid is sourced from PubChem (CID 121471760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).