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

C25H22F3N3O3S — CID 66690145

IUPACN-[[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]methyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide
SMILESCc1ccc(-n2c(CN(C)S(=O)(=O)c3ccc(C(F)(F)F)cc3)nc3ccccc3c2=O)c(C)c1
InChIInChI=1S/C25H22F3N3O3S/c1-16-8-13-22(17(2)14-16)31-23(29-21-7-5-4-6-20(21)24(31)32)15-30(3)35(33,34)19-11-9-18(10-12-19)25(26,27)28/h4-14H,15H2,1-3H3
InChIKeyGXPMVMOZWKDETD-UHFFFAOYSA-N
MW501.53 g/mol
LogP4.84
Rot. Bonds5

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

N-[[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]methyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide (PubChem CID 66690145) has the molecular formula C25H22F3N3O3S and a molecular weight of 501.53 g/mol. Its IUPAC name is N-[[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]methyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]methyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide
PubChem CID66690145
Molecular FormulaC25H22F3N3O3S
Molecular Weight501.53 g/mol
Exact Mass501.13
IUPAC NameN-[[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]methyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide
SMILESCc1ccc(-n2c(CN(C)S(=O)(=O)c3ccc(C(F)(F)F)cc3)nc3ccccc3c2=O)c(C)c1
InChIInChI=1S/C25H22F3N3O3S/c1-16-8-13-22(17(2)14-16)31-23(29-21-7-5-4-6-20(21)24(31)32)15-30(3)35(33,34)19-11-9-18(10-12-19)25(26,27)28/h4-14H,15H2,1-3H3
InChIKeyGXPMVMOZWKDETD-UHFFFAOYSA-N
XLogP4.84
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.53
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-butyl-N-[[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]methyl]-N-methylbenzenesulfonamide
CID 66689551
4-tert-butyl-N-[[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]methyl]-N-methylbenzamide
CID 66690015
2-(aminomethyl)-3-(2,4-dimethylphenyl)quinazolin-4-one
CID 69101971
N-[[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]methyl]-3-(methoxymethyl)benzenesulfonamide
CID 90707230
2-[[4-(difluoromethylsulfonyl)phenyl]methylsulfanyl]-3-(2,4-dimethylphenyl)quinazolin-4-one
CID 112802932
2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N,N-dimethylacetamide
CID 8857939
2-chloro-N-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-methylbenzenesulfonamide
CID 66690117
4-chloro-N-[1-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-methylbenzenesulfonamide
CID 42720229
3-(2,4-dimethylphenyl)-2-[1-(methylamino)propyl]quinazolin-4-one
CID 42711270
3-(2,4-dimethylphenyl)-2-(pyridin-4-ylmethylsulfanyl)quinazolin-4-one
CID 43811736
N-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-methyl-2-naphthalen-1-ylethanesulfonamide
CID 66689273
N-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-methyl-2-phenylethenesulfonamide
CID 66690789

Frequently Asked Questions

What is the IUPAC name of N-[[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]methyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]methyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide (CID 66690145) is N-[[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]methyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]methyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]methyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide is Cc1ccc(-n2c(CN(C)S(=O)(=O)c3ccc(C(F)(F)F)cc3)nc3ccccc3c2=O)c(C)c1.
What is the InChIKey of N-[[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]methyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide?
The InChIKey is GXPMVMOZWKDETD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N3O3S/c1-16-8-13-22(17(2)14-16)31-23(29-21-7-5-4-6-20(21)24(31)32)15-30(3)35(33,34)19-11-9-18(10-12-19)25(26,27)28/h4-14H,15H2,1-3H3.
What are the key properties of N-[[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]methyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide?
N-[[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]methyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide has a molecular weight of 501.53 g/mol, XLogP of 4.84, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]methyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 66690145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).