3-benzhydryl-2-methyl-6-(N-methyl-4-methylsulfonylanilino)quinazolin-4-one

C30H27N3O3S — CID 58187079

IUPAC3-benzhydryl-2-methyl-6-(N-methyl-4-methylsulfonylanilino)quinazolin-4-one
SMILESCc1nc2ccc(N(C)c3ccc(S(C)(=O)=O)cc3)cc2c(=O)n1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H27N3O3S/c1-21-31-28-19-16-25(32(2)24-14-17-26(18-15-24)37(3,35)36)20-27(28)30(34)33(21)29(22-10-6-4-7-11-22)23-12-8-5-9-13-23/h4-20,29H,1-3H3
InChIKeyFJHWIGKEGPUCPS-UHFFFAOYSA-N
MW509.63 g/mol
LogP5.51
Rot. Bonds6

About 3-benzhydryl-2-methyl-6-(N-methyl-4-methylsulfonylanilino)quinazolin-4-one

3-benzhydryl-2-methyl-6-(N-methyl-4-methylsulfonylanilino)quinazolin-4-one (PubChem CID 58187079) has the molecular formula C30H27N3O3S and a molecular weight of 509.63 g/mol. Its IUPAC name is 3-benzhydryl-2-methyl-6-(N-methyl-4-methylsulfonylanilino)quinazolin-4-one.

Molecular Properties

Compound Name3-benzhydryl-2-methyl-6-(N-methyl-4-methylsulfonylanilino)quinazolin-4-one
PubChem CID58187079
Molecular FormulaC30H27N3O3S
Molecular Weight509.63 g/mol
Exact Mass509.18
IUPAC Name3-benzhydryl-2-methyl-6-(N-methyl-4-methylsulfonylanilino)quinazolin-4-one
SMILESCc1nc2ccc(N(C)c3ccc(S(C)(=O)=O)cc3)cc2c(=O)n1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H27N3O3S/c1-21-31-28-19-16-25(32(2)24-14-17-26(18-15-24)37(3,35)36)20-27(28)30(34)33(21)29(22-10-6-4-7-11-22)23-12-8-5-9-13-23/h4-20,29H,1-3H3
InChIKeyFJHWIGKEGPUCPS-UHFFFAOYSA-N
XLogP5.51
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.63
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-benzhydryl-2-methyl-6-(N-methyl-4-methylsulfonylanilino)quinazolin-4-one?
The IUPAC name of 3-benzhydryl-2-methyl-6-(N-methyl-4-methylsulfonylanilino)quinazolin-4-one (CID 58187079) is 3-benzhydryl-2-methyl-6-(N-methyl-4-methylsulfonylanilino)quinazolin-4-one.
What is the SMILES notation for 3-benzhydryl-2-methyl-6-(N-methyl-4-methylsulfonylanilino)quinazolin-4-one?
The canonical SMILES for 3-benzhydryl-2-methyl-6-(N-methyl-4-methylsulfonylanilino)quinazolin-4-one is Cc1nc2ccc(N(C)c3ccc(S(C)(=O)=O)cc3)cc2c(=O)n1C(c1ccccc1)c1ccccc1.
What is the InChIKey of 3-benzhydryl-2-methyl-6-(N-methyl-4-methylsulfonylanilino)quinazolin-4-one?
The InChIKey is FJHWIGKEGPUCPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N3O3S/c1-21-31-28-19-16-25(32(2)24-14-17-26(18-15-24)37(3,35)36)20-27(28)30(34)33(21)29(22-10-6-4-7-11-22)23-12-8-5-9-13-23/h4-20,29H,1-3H3.
What are the key properties of 3-benzhydryl-2-methyl-6-(N-methyl-4-methylsulfonylanilino)quinazolin-4-one?
3-benzhydryl-2-methyl-6-(N-methyl-4-methylsulfonylanilino)quinazolin-4-one has a molecular weight of 509.63 g/mol, XLogP of 5.51, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzhydryl-2-methyl-6-(N-methyl-4-methylsulfonylanilino)quinazolin-4-one is sourced from PubChem (CID 58187079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).