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

C33H27Cl3N4O4S — CID 118916020

IUPAC4-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]sulfonyl-2-chlorobenzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)N2CCC(Nc3ncnc4ccc(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)cc34)CC2)cc1Cl
InChIInChI=1S/C33H27Cl3N4O4S/c34-23-6-1-20(2-7-23)31(21-3-8-24(35)9-4-21)22-5-12-30-28(17-22)32(38-19-37-30)39-25-13-15-40(16-14-25)45(43,44)26-10-11-27(33(41)42)29(36)18-26/h1-12,17-19,25,31H,13-16H2,(H,41,42)(H,37,38,39)
InChIKeyHRPVREZMURIMEU-UHFFFAOYSA-N
MW682.03 g/mol
LogP7.73
Rot. Bonds8

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

4-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]sulfonyl-2-chlorobenzoic acid (PubChem CID 118916020) has the molecular formula C33H27Cl3N4O4S and a molecular weight of 682.03 g/mol. Its IUPAC name is 4-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]sulfonyl-2-chlorobenzoic acid.

Molecular Properties

Compound Name4-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]sulfonyl-2-chlorobenzoic acid
PubChem CID118916020
Molecular FormulaC33H27Cl3N4O4S
Molecular Weight682.03 g/mol
Exact Mass680.08
IUPAC Name4-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]sulfonyl-2-chlorobenzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)N2CCC(Nc3ncnc4ccc(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)cc34)CC2)cc1Cl
InChIInChI=1S/C33H27Cl3N4O4S/c34-23-6-1-20(2-7-23)31(21-3-8-24(35)9-4-21)22-5-12-30-28(17-22)32(38-19-37-30)39-25-13-15-40(16-14-25)45(43,44)26-10-11-27(33(41)42)29(36)18-26/h1-12,17-19,25,31H,13-16H2,(H,41,42)(H,37,38,39)
InChIKeyHRPVREZMURIMEU-UHFFFAOYSA-N
XLogP7.73
TPSA112.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.03
LogP ≤ 57.73
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]sulfonyl-2-chlorobenzoic acid?
The IUPAC name of 4-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]sulfonyl-2-chlorobenzoic acid (CID 118916020) is 4-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]sulfonyl-2-chlorobenzoic acid.
What is the SMILES notation for 4-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]sulfonyl-2-chlorobenzoic acid?
The canonical SMILES for 4-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]sulfonyl-2-chlorobenzoic acid is O=C(O)c1ccc(S(=O)(=O)N2CCC(Nc3ncnc4ccc(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)cc34)CC2)cc1Cl.
What is the InChIKey of 4-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]sulfonyl-2-chlorobenzoic acid?
The InChIKey is HRPVREZMURIMEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27Cl3N4O4S/c34-23-6-1-20(2-7-23)31(21-3-8-24(35)9-4-21)22-5-12-30-28(17-22)32(38-19-37-30)39-25-13-15-40(16-14-25)45(43,44)26-10-11-27(33(41)42)29(36)18-26/h1-12,17-19,25,31H,13-16H2,(H,41,42)(H,37,38,39).
What are the key properties of 4-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]sulfonyl-2-chlorobenzoic acid?
4-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]sulfonyl-2-chlorobenzoic acid has a molecular weight of 682.03 g/mol, XLogP of 7.73, 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]sulfonyl-2-chlorobenzoic acid is sourced from PubChem (CID 118916020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).