N-[3-(2-methyl-4-oxoquinazolin-3-yl)phenyl]-2-(trifluoromethyl)benzenesulfonamide

C22H16F3N3O3S — CID 16803208

IUPACN-[3-(2-methyl-4-oxoquinazolin-3-yl)phenyl]-2-(trifluoromethyl)benzenesulfonamide
SMILESCc1nc2ccccc2c(=O)n1-c1cccc(NS(=O)(=O)c2ccccc2C(F)(F)F)c1
InChIInChI=1S/C22H16F3N3O3S/c1-14-26-19-11-4-2-9-17(19)21(29)28(14)16-8-6-7-15(13-16)27-32(30,31)20-12-5-3-10-18(20)22(23,24)25/h2-13,27H,1H3
InChIKeySGDKXIYOFNZFAD-UHFFFAOYSA-N
MW459.45 g/mol
LogP4.51
Rot. Bonds4

About N-[3-(2-methyl-4-oxoquinazolin-3-yl)phenyl]-2-(trifluoromethyl)benzenesulfonamide

N-[3-(2-methyl-4-oxoquinazolin-3-yl)phenyl]-2-(trifluoromethyl)benzenesulfonamide (PubChem CID 16803208) has the molecular formula C22H16F3N3O3S and a molecular weight of 459.45 g/mol. Its IUPAC name is N-[3-(2-methyl-4-oxoquinazolin-3-yl)phenyl]-2-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[3-(2-methyl-4-oxoquinazolin-3-yl)phenyl]-2-(trifluoromethyl)benzenesulfonamide
PubChem CID16803208
Molecular FormulaC22H16F3N3O3S
Molecular Weight459.45 g/mol
Exact Mass459.09
IUPAC NameN-[3-(2-methyl-4-oxoquinazolin-3-yl)phenyl]-2-(trifluoromethyl)benzenesulfonamide
SMILESCc1nc2ccccc2c(=O)n1-c1cccc(NS(=O)(=O)c2ccccc2C(F)(F)F)c1
InChIInChI=1S/C22H16F3N3O3S/c1-14-26-19-11-4-2-9-17(19)21(29)28(14)16-8-6-7-15(13-16)27-32(30,31)20-12-5-3-10-18(20)22(23,24)25/h2-13,27H,1H3
InChIKeySGDKXIYOFNZFAD-UHFFFAOYSA-N
XLogP4.51
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.45
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-(2-methyl-4-oxoquinazolin-3-yl)phenyl]-2-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[3-(2-methyl-4-oxoquinazolin-3-yl)phenyl]-2-(trifluoromethyl)benzenesulfonamide (CID 16803208) is N-[3-(2-methyl-4-oxoquinazolin-3-yl)phenyl]-2-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[3-(2-methyl-4-oxoquinazolin-3-yl)phenyl]-2-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[3-(2-methyl-4-oxoquinazolin-3-yl)phenyl]-2-(trifluoromethyl)benzenesulfonamide is Cc1nc2ccccc2c(=O)n1-c1cccc(NS(=O)(=O)c2ccccc2C(F)(F)F)c1.
What is the InChIKey of N-[3-(2-methyl-4-oxoquinazolin-3-yl)phenyl]-2-(trifluoromethyl)benzenesulfonamide?
The InChIKey is SGDKXIYOFNZFAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N3O3S/c1-14-26-19-11-4-2-9-17(19)21(29)28(14)16-8-6-7-15(13-16)27-32(30,31)20-12-5-3-10-18(20)22(23,24)25/h2-13,27H,1H3.
What are the key properties of N-[3-(2-methyl-4-oxoquinazolin-3-yl)phenyl]-2-(trifluoromethyl)benzenesulfonamide?
N-[3-(2-methyl-4-oxoquinazolin-3-yl)phenyl]-2-(trifluoromethyl)benzenesulfonamide has a molecular weight of 459.45 g/mol, XLogP of 4.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-methyl-4-oxoquinazolin-3-yl)phenyl]-2-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 16803208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).