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

C33H28Cl2N4O4S — CID 118916226

IUPAC4-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]sulfonylbenzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)N2CCC(Nc3ncnc4ccc(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)cc34)CC2)cc1
InChIInChI=1S/C33H28Cl2N4O4S/c34-25-8-1-21(2-9-25)31(22-3-10-26(35)11-4-22)24-7-14-30-29(19-24)32(37-20-36-30)38-27-15-17-39(18-16-27)44(42,43)28-12-5-23(6-13-28)33(40)41/h1-14,19-20,27,31H,15-18H2,(H,40,41)(H,36,37,38)
InChIKeyKPEANQWBKFHKHO-UHFFFAOYSA-N
MW647.58 g/mol
LogP7.08
Rot. Bonds8

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

4-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]sulfonylbenzoic acid (PubChem CID 118916226) 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]quinazolin-4-yl]amino]piperidin-1-yl]sulfonylbenzoic acid.

Molecular Properties

Compound Name4-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]sulfonylbenzoic acid
PubChem CID118916226
Molecular FormulaC33H28Cl2N4O4S
Molecular Weight647.58 g/mol
Exact Mass646.12
IUPAC Name4-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]sulfonylbenzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)N2CCC(Nc3ncnc4ccc(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)cc34)CC2)cc1
InChIInChI=1S/C33H28Cl2N4O4S/c34-25-8-1-21(2-9-25)31(22-3-10-26(35)11-4-22)24-7-14-30-29(19-24)32(37-20-36-30)38-27-15-17-39(18-16-27)44(42,43)28-12-5-23(6-13-28)33(40)41/h1-14,19-20,27,31H,15-18H2,(H,40,41)(H,36,37,38)
InChIKeyKPEANQWBKFHKHO-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 4-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]sulfonylbenzoic acid?
The IUPAC name of 4-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]sulfonylbenzoic acid (CID 118916226) is 4-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]sulfonylbenzoic acid.
What is the SMILES notation for 4-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]sulfonylbenzoic acid?
The canonical SMILES for 4-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]sulfonylbenzoic acid is O=C(O)c1ccc(S(=O)(=O)N2CCC(Nc3ncnc4ccc(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)cc34)CC2)cc1.
What is the InChIKey of 4-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]sulfonylbenzoic acid?
The InChIKey is KPEANQWBKFHKHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28Cl2N4O4S/c34-25-8-1-21(2-9-25)31(22-3-10-26(35)11-4-22)24-7-14-30-29(19-24)32(37-20-36-30)38-27-15-17-39(18-16-27)44(42,43)28-12-5-23(6-13-28)33(40)41/h1-14,19-20,27,31H,15-18H2,(H,40,41)(H,36,37,38).
What are the key properties of 4-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]sulfonylbenzoic acid?
4-[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 4-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]sulfonylbenzoic acid is sourced from PubChem (CID 118916226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).