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

C33H28Cl2N4O4S — CID 118916076

IUPAC3-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]sulfonylbenzoic acid
SMILESO=C(O)c1cccc(S(=O)(=O)N2CCC(Nc3ncnc4ccc(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)cc34)CC2)c1
InChIInChI=1S/C33H28Cl2N4O4S/c34-25-9-4-21(5-10-25)31(22-6-11-26(35)12-7-22)23-8-13-30-29(19-23)32(37-20-36-30)38-27-14-16-39(17-15-27)44(42,43)28-3-1-2-24(18-28)33(40)41/h1-13,18-20,27,31H,14-17H2,(H,40,41)(H,36,37,38)
InChIKeyBUQLHKBWASSJTJ-UHFFFAOYSA-N
MW647.58 g/mol
LogP7.08
Rot. Bonds8

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

3-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]sulfonylbenzoic acid (PubChem CID 118916076) 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]quinazolin-4-yl]amino]piperidin-1-yl]sulfonylbenzoic acid.

Molecular Properties

Compound Name3-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]sulfonylbenzoic acid
PubChem CID118916076
Molecular FormulaC33H28Cl2N4O4S
Molecular Weight647.58 g/mol
Exact Mass646.12
IUPAC Name3-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]sulfonylbenzoic acid
SMILESO=C(O)c1cccc(S(=O)(=O)N2CCC(Nc3ncnc4ccc(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)cc34)CC2)c1
InChIInChI=1S/C33H28Cl2N4O4S/c34-25-9-4-21(5-10-25)31(22-6-11-26(35)12-7-22)23-8-13-30-29(19-23)32(37-20-36-30)38-27-14-16-39(17-15-27)44(42,43)28-3-1-2-24(18-28)33(40)41/h1-13,18-20,27,31H,14-17H2,(H,40,41)(H,36,37,38)
InChIKeyBUQLHKBWASSJTJ-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

4-((4-((6-(bis(4-chlorophenyl)methyl)quinazolin-4-yl)amino)piperidin-1-yl)sulfonyl)-N-(1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl)benzamide
CID 118916121
4-[4-([6-[Bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino)piperidine-1-sulfonyl]benzoic acid
CID 118916226
4-[(4-Chlorophenyl)-[4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinazolin-6-yl]methyl]benzoic acid
CID 118916122
Methyl 4-[[4-([6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino)piperidin-1-yl]methyl]benzoate
CID 118916018
4-[4-([6-[Bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino)piperidine-1-sulfonyl]-2-chlorobenzoic acid
CID 118916020
Methyl 4-[[4-([6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino)piperidin-1-yl]carbonyl]benzoate
CID 118916023
Methyl 4-[4-([6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino)piperidin-1-yl]benzoate
CID 118916025
4-[4-([6-[Bis(4-chlorophenyl)methyl]-2-(2-methanesulfonamidoethoxy)quinazolin-4-yl]amino)piperidine-1-sulfonyl]benzoic acid
CID 118916029
4-[4-([6-[Bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino)piperidin-1-yl]benzoic acid
CID 118916039
Methyl 3-(((6-(bis(4-chlorophenyl)methyl)quinazolin-4-yl)amino)methyl)benzoate
CID 118916052
5-[[4-[[6-[Bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]methyl]thiophene-2-carboxylic acid
CID 118916055
4-[4-([6-[Bis(4-chlorophenyl)methyl]-2-(2-hydroxyethoxy)quinazolin-4-yl]amino)piperidine-1-sulfonyl]benzoic acid
CID 118916065

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]sulfonylbenzoic acid?
The IUPAC name of 3-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]sulfonylbenzoic acid (CID 118916076) is 3-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]sulfonylbenzoic acid.
What is the SMILES notation for 3-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]sulfonylbenzoic acid?
The canonical SMILES for 3-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]sulfonylbenzoic acid is O=C(O)c1cccc(S(=O)(=O)N2CCC(Nc3ncnc4ccc(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)cc34)CC2)c1.
What is the InChIKey of 3-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]sulfonylbenzoic acid?
The InChIKey is BUQLHKBWASSJTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28Cl2N4O4S/c34-25-9-4-21(5-10-25)31(22-6-11-26(35)12-7-22)23-8-13-30-29(19-23)32(37-20-36-30)38-27-14-16-39(17-15-27)44(42,43)28-3-1-2-24(18-28)33(40)41/h1-13,18-20,27,31H,14-17H2,(H,40,41)(H,36,37,38).
What are the key properties of 3-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]sulfonylbenzoic acid?
3-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-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]quinazolin-4-yl]amino]piperidin-1-yl]sulfonylbenzoic acid is sourced from PubChem (CID 118916076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).