6-[bis(4-chlorophenyl)methyl]-N-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]quinazolin-4-amine

C32H27Cl2FN4O2S — CID 118916254

IUPAC6-[bis(4-chlorophenyl)methyl]-N-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]quinazolin-4-amine
SMILESO=S(=O)(c1ccc(F)cc1)N1CCC(Nc2ncnc3ccc(C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)cc23)CC1
InChIInChI=1S/C32H27Cl2FN4O2S/c33-24-6-1-21(2-7-24)31(22-3-8-25(34)9-4-22)23-5-14-30-29(19-23)32(37-20-36-30)38-27-15-17-39(18-16-27)42(40,41)28-12-10-26(35)11-13-28/h1-14,19-20,27,31H,15-18H2,(H,36,37,38)
InChIKeyHKMPBZOCSOFOOK-UHFFFAOYSA-N
MW621.57 g/mol
LogP7.52
Rot. Bonds7

About 6-[bis(4-chlorophenyl)methyl]-N-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]quinazolin-4-amine

6-[bis(4-chlorophenyl)methyl]-N-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]quinazolin-4-amine (PubChem CID 118916254) has the molecular formula C32H27Cl2FN4O2S and a molecular weight of 621.57 g/mol. Its IUPAC name is 6-[bis(4-chlorophenyl)methyl]-N-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]quinazolin-4-amine.

Molecular Properties

Compound Name6-[bis(4-chlorophenyl)methyl]-N-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]quinazolin-4-amine
PubChem CID118916254
Molecular FormulaC32H27Cl2FN4O2S
Molecular Weight621.57 g/mol
Exact Mass620.12
IUPAC Name6-[bis(4-chlorophenyl)methyl]-N-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]quinazolin-4-amine
SMILESO=S(=O)(c1ccc(F)cc1)N1CCC(Nc2ncnc3ccc(C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)cc23)CC1
InChIInChI=1S/C32H27Cl2FN4O2S/c33-24-6-1-21(2-7-24)31(22-3-8-25(34)9-4-22)23-5-14-30-29(19-23)32(37-20-36-30)38-27-15-17-39(18-16-27)42(40,41)28-12-10-26(35)11-13-28/h1-14,19-20,27,31H,15-18H2,(H,36,37,38)
InChIKeyHKMPBZOCSOFOOK-UHFFFAOYSA-N
XLogP7.52
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.57
LogP ≤ 57.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze 6-[bis(4-chlorophenyl)methyl]-N-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]quinazolin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[bis(4-chlorophenyl)methyl]-N-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]quinazolin-4-amine?
The IUPAC name of 6-[bis(4-chlorophenyl)methyl]-N-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]quinazolin-4-amine (CID 118916254) is 6-[bis(4-chlorophenyl)methyl]-N-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]quinazolin-4-amine.
What is the SMILES notation for 6-[bis(4-chlorophenyl)methyl]-N-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]quinazolin-4-amine?
The canonical SMILES for 6-[bis(4-chlorophenyl)methyl]-N-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]quinazolin-4-amine is O=S(=O)(c1ccc(F)cc1)N1CCC(Nc2ncnc3ccc(C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)cc23)CC1.
What is the InChIKey of 6-[bis(4-chlorophenyl)methyl]-N-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]quinazolin-4-amine?
The InChIKey is HKMPBZOCSOFOOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27Cl2FN4O2S/c33-24-6-1-21(2-7-24)31(22-3-8-25(34)9-4-22)23-5-14-30-29(19-23)32(37-20-36-30)38-27-15-17-39(18-16-27)42(40,41)28-12-10-26(35)11-13-28/h1-14,19-20,27,31H,15-18H2,(H,36,37,38).
What are the key properties of 6-[bis(4-chlorophenyl)methyl]-N-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]quinazolin-4-amine?
6-[bis(4-chlorophenyl)methyl]-N-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]quinazolin-4-amine has a molecular weight of 621.57 g/mol, XLogP of 7.52, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[bis(4-chlorophenyl)methyl]-N-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]quinazolin-4-amine is sourced from PubChem (CID 118916254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).