2-[2-(dimethylamino)-3-phenyl-4H-quinazolin-4-yl]-N-[[4-[(4-fluorophenyl)sulfonylamino]phenyl]methyl]acetamide

C31H30FN5O3S — CID 46224946

IUPAC2-[2-(dimethylamino)-3-phenyl-4H-quinazolin-4-yl]-N-[[4-[(4-fluorophenyl)sulfonylamino]phenyl]methyl]acetamide
SMILESCN(C)C1=Nc2ccccc2C(CC(=O)NCc2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2)N1c1ccccc1
InChIInChI=1S/C31H30FN5O3S/c1-36(2)31-34-28-11-7-6-10-27(28)29(37(31)25-8-4-3-5-9-25)20-30(38)33-21-22-12-16-24(17-13-22)35-41(39,40)26-18-14-23(32)15-19-26/h3-19,29,35H,20-21H2,1-2H3,(H,33,38)
InChIKeyQTRSZPGOWFRCSK-UHFFFAOYSA-N
MW571.68 g/mol
LogP5.44
Rot. Bonds8

About 2-[2-(dimethylamino)-3-phenyl-4H-quinazolin-4-yl]-N-[[4-[(4-fluorophenyl)sulfonylamino]phenyl]methyl]acetamide

2-[2-(dimethylamino)-3-phenyl-4H-quinazolin-4-yl]-N-[[4-[(4-fluorophenyl)sulfonylamino]phenyl]methyl]acetamide (PubChem CID 46224946) has the molecular formula C31H30FN5O3S and a molecular weight of 571.68 g/mol. Its IUPAC name is 2-[2-(dimethylamino)-3-phenyl-4H-quinazolin-4-yl]-N-[[4-[(4-fluorophenyl)sulfonylamino]phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-[2-(dimethylamino)-3-phenyl-4H-quinazolin-4-yl]-N-[[4-[(4-fluorophenyl)sulfonylamino]phenyl]methyl]acetamide
PubChem CID46224946
Molecular FormulaC31H30FN5O3S
Molecular Weight571.68 g/mol
Exact Mass571.21
IUPAC Name2-[2-(dimethylamino)-3-phenyl-4H-quinazolin-4-yl]-N-[[4-[(4-fluorophenyl)sulfonylamino]phenyl]methyl]acetamide
SMILESCN(C)C1=Nc2ccccc2C(CC(=O)NCc2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2)N1c1ccccc1
InChIInChI=1S/C31H30FN5O3S/c1-36(2)31-34-28-11-7-6-10-27(28)29(37(31)25-8-4-3-5-9-25)20-30(38)33-21-22-12-16-24(17-13-22)35-41(39,40)26-18-14-23(32)15-19-26/h3-19,29,35H,20-21H2,1-2H3,(H,33,38)
InChIKeyQTRSZPGOWFRCSK-UHFFFAOYSA-N
XLogP5.44
TPSA94.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.68
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylamino)-3-phenyl-4H-quinazolin-4-yl]-N-[[4-[(4-fluorophenyl)sulfonylamino]phenyl]methyl]acetamide?
The IUPAC name of 2-[2-(dimethylamino)-3-phenyl-4H-quinazolin-4-yl]-N-[[4-[(4-fluorophenyl)sulfonylamino]phenyl]methyl]acetamide (CID 46224946) is 2-[2-(dimethylamino)-3-phenyl-4H-quinazolin-4-yl]-N-[[4-[(4-fluorophenyl)sulfonylamino]phenyl]methyl]acetamide.
What is the SMILES notation for 2-[2-(dimethylamino)-3-phenyl-4H-quinazolin-4-yl]-N-[[4-[(4-fluorophenyl)sulfonylamino]phenyl]methyl]acetamide?
The canonical SMILES for 2-[2-(dimethylamino)-3-phenyl-4H-quinazolin-4-yl]-N-[[4-[(4-fluorophenyl)sulfonylamino]phenyl]methyl]acetamide is CN(C)C1=Nc2ccccc2C(CC(=O)NCc2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2)N1c1ccccc1.
What is the InChIKey of 2-[2-(dimethylamino)-3-phenyl-4H-quinazolin-4-yl]-N-[[4-[(4-fluorophenyl)sulfonylamino]phenyl]methyl]acetamide?
The InChIKey is QTRSZPGOWFRCSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30FN5O3S/c1-36(2)31-34-28-11-7-6-10-27(28)29(37(31)25-8-4-3-5-9-25)20-30(38)33-21-22-12-16-24(17-13-22)35-41(39,40)26-18-14-23(32)15-19-26/h3-19,29,35H,20-21H2,1-2H3,(H,33,38).
What are the key properties of 2-[2-(dimethylamino)-3-phenyl-4H-quinazolin-4-yl]-N-[[4-[(4-fluorophenyl)sulfonylamino]phenyl]methyl]acetamide?
2-[2-(dimethylamino)-3-phenyl-4H-quinazolin-4-yl]-N-[[4-[(4-fluorophenyl)sulfonylamino]phenyl]methyl]acetamide has a molecular weight of 571.68 g/mol, XLogP of 5.44, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethylamino)-3-phenyl-4H-quinazolin-4-yl]-N-[[4-[(4-fluorophenyl)sulfonylamino]phenyl]methyl]acetamide is sourced from PubChem (CID 46224946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).