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

C35H32Cl2N4O6S — CID 118916065

IUPAC4-[4-[[6-[bis(4-chlorophenyl)methyl]-2-(2-hydroxyethoxy)quinazolin-4-yl]amino]piperidin-1-yl]sulfonylbenzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)N2CCC(Nc3nc(OCCO)nc4ccc(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)cc34)CC2)cc1
InChIInChI=1S/C35H32Cl2N4O6S/c36-26-8-1-22(2-9-26)32(23-3-10-27(37)11-4-23)25-7-14-31-30(21-25)33(40-35(39-31)47-20-19-42)38-28-15-17-41(18-16-28)48(45,46)29-12-5-24(6-13-29)34(43)44/h1-14,21,28,32,42H,15-20H2,(H,43,44)(H,38,39,40)
InChIKeyNCBMUQKCFYLFHV-UHFFFAOYSA-N
MW707.64 g/mol
LogP6.45
Rot. Bonds11

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

4-[4-[[6-[bis(4-chlorophenyl)methyl]-2-(2-hydroxyethoxy)quinazolin-4-yl]amino]piperidin-1-yl]sulfonylbenzoic acid (PubChem CID 118916065) has the molecular formula C35H32Cl2N4O6S and a molecular weight of 707.64 g/mol. Its IUPAC name is 4-[4-[[6-[bis(4-chlorophenyl)methyl]-2-(2-hydroxyethoxy)quinazolin-4-yl]amino]piperidin-1-yl]sulfonylbenzoic acid.

Molecular Properties

Compound Name4-[4-[[6-[bis(4-chlorophenyl)methyl]-2-(2-hydroxyethoxy)quinazolin-4-yl]amino]piperidin-1-yl]sulfonylbenzoic acid
PubChem CID118916065
Molecular FormulaC35H32Cl2N4O6S
Molecular Weight707.64 g/mol
Exact Mass706.14
IUPAC Name4-[4-[[6-[bis(4-chlorophenyl)methyl]-2-(2-hydroxyethoxy)quinazolin-4-yl]amino]piperidin-1-yl]sulfonylbenzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)N2CCC(Nc3nc(OCCO)nc4ccc(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)cc34)CC2)cc1
InChIInChI=1S/C35H32Cl2N4O6S/c36-26-8-1-22(2-9-26)32(23-3-10-27(37)11-4-23)25-7-14-31-30(21-25)33(40-35(39-31)47-20-19-42)38-28-15-17-41(18-16-28)48(45,46)29-12-5-24(6-13-29)34(43)44/h1-14,21,28,32,42H,15-20H2,(H,43,44)(H,38,39,40)
InChIKeyNCBMUQKCFYLFHV-UHFFFAOYSA-N
XLogP6.45
TPSA141.95 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.64
LogP ≤ 56.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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
4-[4-([6-[Bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino)piperidine-1-sulfonyl]-2-chlorobenzoic acid
CID 118916020
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
3-[2-([6-[Bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino)ethyl]benzoic acid
CID 118916070
3-[4-[[6-[Bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]sulfonylbenzoic acid
CID 118916076
4-[2-[4-([6-[Bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino)piperidin-1-yl]ethyl]benzoic acid
CID 118916085
3-[4-[[6-[Bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]benzoic acid
CID 118916091
5-[4-([6-[Bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino)piperidine-1-sulfonyl]thiophene-2-carboxylic acid
CID 118916101
((Isopropoxycarbonyl)oxy)methyl 4-((4-((6-(bis(4-chlorophenyl)methyl)quinazolin-4-yl)amino)piperidin-1-yl)sulfonyl)benzoate
CID 118916106

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[6-[bis(4-chlorophenyl)methyl]-2-(2-hydroxyethoxy)quinazolin-4-yl]amino]piperidin-1-yl]sulfonylbenzoic acid?
The IUPAC name of 4-[4-[[6-[bis(4-chlorophenyl)methyl]-2-(2-hydroxyethoxy)quinazolin-4-yl]amino]piperidin-1-yl]sulfonylbenzoic acid (CID 118916065) is 4-[4-[[6-[bis(4-chlorophenyl)methyl]-2-(2-hydroxyethoxy)quinazolin-4-yl]amino]piperidin-1-yl]sulfonylbenzoic acid.
What is the SMILES notation for 4-[4-[[6-[bis(4-chlorophenyl)methyl]-2-(2-hydroxyethoxy)quinazolin-4-yl]amino]piperidin-1-yl]sulfonylbenzoic acid?
The canonical SMILES for 4-[4-[[6-[bis(4-chlorophenyl)methyl]-2-(2-hydroxyethoxy)quinazolin-4-yl]amino]piperidin-1-yl]sulfonylbenzoic acid is O=C(O)c1ccc(S(=O)(=O)N2CCC(Nc3nc(OCCO)nc4ccc(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)cc34)CC2)cc1.
What is the InChIKey of 4-[4-[[6-[bis(4-chlorophenyl)methyl]-2-(2-hydroxyethoxy)quinazolin-4-yl]amino]piperidin-1-yl]sulfonylbenzoic acid?
The InChIKey is NCBMUQKCFYLFHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32Cl2N4O6S/c36-26-8-1-22(2-9-26)32(23-3-10-27(37)11-4-23)25-7-14-31-30(21-25)33(40-35(39-31)47-20-19-42)38-28-15-17-41(18-16-28)48(45,46)29-12-5-24(6-13-29)34(43)44/h1-14,21,28,32,42H,15-20H2,(H,43,44)(H,38,39,40).
What are the key properties of 4-[4-[[6-[bis(4-chlorophenyl)methyl]-2-(2-hydroxyethoxy)quinazolin-4-yl]amino]piperidin-1-yl]sulfonylbenzoic acid?
4-[4-[[6-[bis(4-chlorophenyl)methyl]-2-(2-hydroxyethoxy)quinazolin-4-yl]amino]piperidin-1-yl]sulfonylbenzoic acid has a molecular weight of 707.64 g/mol, XLogP of 6.45, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[6-[bis(4-chlorophenyl)methyl]-2-(2-hydroxyethoxy)quinazolin-4-yl]amino]piperidin-1-yl]sulfonylbenzoic acid is sourced from PubChem (CID 118916065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).