4-methyl-N-[5-methyl-2-[2-oxo-3-[[3-(trifluoromethoxy)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]benzenesulfonamide

C26H26F3N3O4S — CID 46070965

IUPAC4-methyl-N-[5-methyl-2-[2-oxo-3-[[3-(trifluoromethoxy)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2cc(C)ccc2N2CCCN(Cc3cccc(OC(F)(F)F)c3)C2=O)cc1
InChIInChI=1S/C26H26F3N3O4S/c1-18-7-10-22(11-8-18)37(34,35)30-23-15-19(2)9-12-24(23)32-14-4-13-31(25(32)33)17-20-5-3-6-21(16-20)36-26(27,28)29/h3,5-12,15-16,30H,4,13-14,17H2,1-2H3
InChIKeyCQPQVRVAZKADSC-UHFFFAOYSA-N
MW533.57 g/mol
LogP5.84
Rot. Bonds7

About 4-methyl-N-[5-methyl-2-[2-oxo-3-[[3-(trifluoromethoxy)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]benzenesulfonamide

4-methyl-N-[5-methyl-2-[2-oxo-3-[[3-(trifluoromethoxy)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]benzenesulfonamide (PubChem CID 46070965) has the molecular formula C26H26F3N3O4S and a molecular weight of 533.57 g/mol. Its IUPAC name is 4-methyl-N-[5-methyl-2-[2-oxo-3-[[3-(trifluoromethoxy)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[5-methyl-2-[2-oxo-3-[[3-(trifluoromethoxy)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]benzenesulfonamide
PubChem CID46070965
Molecular FormulaC26H26F3N3O4S
Molecular Weight533.57 g/mol
Exact Mass533.16
IUPAC Name4-methyl-N-[5-methyl-2-[2-oxo-3-[[3-(trifluoromethoxy)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2cc(C)ccc2N2CCCN(Cc3cccc(OC(F)(F)F)c3)C2=O)cc1
InChIInChI=1S/C26H26F3N3O4S/c1-18-7-10-22(11-8-18)37(34,35)30-23-15-19(2)9-12-24(23)32-14-4-13-31(25(32)33)17-20-5-3-6-21(16-20)36-26(27,28)29/h3,5-12,15-16,30H,4,13-14,17H2,1-2H3
InChIKeyCQPQVRVAZKADSC-UHFFFAOYSA-N
XLogP5.84
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.57
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-methyl-N-[5-methyl-2-[2-oxo-3-[[3-(trifluoromethoxy)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[5-methyl-2-[2-oxo-3-[[3-(trifluoromethoxy)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[5-methyl-2-[2-oxo-3-[[3-(trifluoromethoxy)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]benzenesulfonamide (CID 46070965) is 4-methyl-N-[5-methyl-2-[2-oxo-3-[[3-(trifluoromethoxy)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[5-methyl-2-[2-oxo-3-[[3-(trifluoromethoxy)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[5-methyl-2-[2-oxo-3-[[3-(trifluoromethoxy)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]benzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2cc(C)ccc2N2CCCN(Cc3cccc(OC(F)(F)F)c3)C2=O)cc1.
What is the InChIKey of 4-methyl-N-[5-methyl-2-[2-oxo-3-[[3-(trifluoromethoxy)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]benzenesulfonamide?
The InChIKey is CQPQVRVAZKADSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N3O4S/c1-18-7-10-22(11-8-18)37(34,35)30-23-15-19(2)9-12-24(23)32-14-4-13-31(25(32)33)17-20-5-3-6-21(16-20)36-26(27,28)29/h3,5-12,15-16,30H,4,13-14,17H2,1-2H3.
What are the key properties of 4-methyl-N-[5-methyl-2-[2-oxo-3-[[3-(trifluoromethoxy)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]benzenesulfonamide?
4-methyl-N-[5-methyl-2-[2-oxo-3-[[3-(trifluoromethoxy)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]benzenesulfonamide has a molecular weight of 533.57 g/mol, XLogP of 5.84, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[5-methyl-2-[2-oxo-3-[[3-(trifluoromethoxy)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]benzenesulfonamide is sourced from PubChem (CID 46070965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).