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

C28H28Cl2N4O2S — CID 118916178

IUPAC6-[bis(4-chlorophenyl)methyl]-N-(1-ethylsulfonylpiperidin-4-yl)quinazolin-4-amine
SMILESCCS(=O)(=O)N1CCC(Nc2ncnc3ccc(C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)cc23)CC1
InChIInChI=1S/C28H28Cl2N4O2S/c1-2-37(35,36)34-15-13-24(14-16-34)33-28-25-17-21(7-12-26(25)31-18-32-28)27(19-3-8-22(29)9-4-19)20-5-10-23(30)11-6-20/h3-12,17-18,24,27H,2,13-16H2,1H3,(H,31,32,33)
InChIKeyVMPYNSZMTXWZJM-UHFFFAOYSA-N
MW555.53 g/mol
LogP6.34
Rot. Bonds7

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

6-[bis(4-chlorophenyl)methyl]-N-(1-ethylsulfonylpiperidin-4-yl)quinazolin-4-amine (PubChem CID 118916178) has the molecular formula C28H28Cl2N4O2S and a molecular weight of 555.53 g/mol. Its IUPAC name is 6-[bis(4-chlorophenyl)methyl]-N-(1-ethylsulfonylpiperidin-4-yl)quinazolin-4-amine.

Molecular Properties

Compound Name6-[bis(4-chlorophenyl)methyl]-N-(1-ethylsulfonylpiperidin-4-yl)quinazolin-4-amine
PubChem CID118916178
Molecular FormulaC28H28Cl2N4O2S
Molecular Weight555.53 g/mol
Exact Mass554.13
IUPAC Name6-[bis(4-chlorophenyl)methyl]-N-(1-ethylsulfonylpiperidin-4-yl)quinazolin-4-amine
SMILESCCS(=O)(=O)N1CCC(Nc2ncnc3ccc(C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)cc23)CC1
InChIInChI=1S/C28H28Cl2N4O2S/c1-2-37(35,36)34-15-13-24(14-16-34)33-28-25-17-21(7-12-26(25)31-18-32-28)27(19-3-8-22(29)9-4-19)20-5-10-23(30)11-6-20/h3-12,17-18,24,27H,2,13-16H2,1H3,(H,31,32,33)
InChIKeyVMPYNSZMTXWZJM-UHFFFAOYSA-N
XLogP6.34
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.53
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 6-[bis(4-chlorophenyl)methyl]-N-(1-ethylsulfonylpiperidin-4-yl)quinazolin-4-amine?
The IUPAC name of 6-[bis(4-chlorophenyl)methyl]-N-(1-ethylsulfonylpiperidin-4-yl)quinazolin-4-amine (CID 118916178) is 6-[bis(4-chlorophenyl)methyl]-N-(1-ethylsulfonylpiperidin-4-yl)quinazolin-4-amine.
What is the SMILES notation for 6-[bis(4-chlorophenyl)methyl]-N-(1-ethylsulfonylpiperidin-4-yl)quinazolin-4-amine?
The canonical SMILES for 6-[bis(4-chlorophenyl)methyl]-N-(1-ethylsulfonylpiperidin-4-yl)quinazolin-4-amine is CCS(=O)(=O)N1CCC(Nc2ncnc3ccc(C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)cc23)CC1.
What is the InChIKey of 6-[bis(4-chlorophenyl)methyl]-N-(1-ethylsulfonylpiperidin-4-yl)quinazolin-4-amine?
The InChIKey is VMPYNSZMTXWZJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28Cl2N4O2S/c1-2-37(35,36)34-15-13-24(14-16-34)33-28-25-17-21(7-12-26(25)31-18-32-28)27(19-3-8-22(29)9-4-19)20-5-10-23(30)11-6-20/h3-12,17-18,24,27H,2,13-16H2,1H3,(H,31,32,33).
What are the key properties of 6-[bis(4-chlorophenyl)methyl]-N-(1-ethylsulfonylpiperidin-4-yl)quinazolin-4-amine?
6-[bis(4-chlorophenyl)methyl]-N-(1-ethylsulfonylpiperidin-4-yl)quinazolin-4-amine has a molecular weight of 555.53 g/mol, XLogP of 6.34, 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-ethylsulfonylpiperidin-4-yl)quinazolin-4-amine is sourced from PubChem (CID 118916178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).