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

C25H23ClF3N3O4S — CID 46070963

IUPAC4-chloro-N-[5-methyl-2-[2-oxo-3-[[3-(trifluoromethoxy)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]benzenesulfonamide
SMILESCc1ccc(N2CCCN(Cc3cccc(OC(F)(F)F)c3)C2=O)c(NS(=O)(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C25H23ClF3N3O4S/c1-17-6-11-23(22(14-17)30-37(34,35)21-9-7-19(26)8-10-21)32-13-3-12-31(24(32)33)16-18-4-2-5-20(15-18)36-25(27,28)29/h2,4-11,14-15,30H,3,12-13,16H2,1H3
InChIKeyLCDRMDKVUPHYKM-UHFFFAOYSA-N
MW553.99 g/mol
LogP6.18
Rot. Bonds7

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

4-chloro-N-[5-methyl-2-[2-oxo-3-[[3-(trifluoromethoxy)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]benzenesulfonamide (PubChem CID 46070963) has the molecular formula C25H23ClF3N3O4S and a molecular weight of 553.99 g/mol. Its IUPAC name is 4-chloro-N-[5-methyl-2-[2-oxo-3-[[3-(trifluoromethoxy)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[5-methyl-2-[2-oxo-3-[[3-(trifluoromethoxy)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]benzenesulfonamide
PubChem CID46070963
Molecular FormulaC25H23ClF3N3O4S
Molecular Weight553.99 g/mol
Exact Mass553.10
IUPAC Name4-chloro-N-[5-methyl-2-[2-oxo-3-[[3-(trifluoromethoxy)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]benzenesulfonamide
SMILESCc1ccc(N2CCCN(Cc3cccc(OC(F)(F)F)c3)C2=O)c(NS(=O)(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C25H23ClF3N3O4S/c1-17-6-11-23(22(14-17)30-37(34,35)21-9-7-19(26)8-10-21)32-13-3-12-31(24(32)33)16-18-4-2-5-20(15-18)36-25(27,28)29/h2,4-11,14-15,30H,3,12-13,16H2,1H3
InChIKeyLCDRMDKVUPHYKM-UHFFFAOYSA-N
XLogP6.18
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.99
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,4-difluoro-N-[5-methyl-2-[2-oxo-3-[[3-(trifluoromethoxy)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]benzamide
CID 46070456
1-[5-methyl-2-[2-oxo-3-[[3-(trifluoromethoxy)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]-3-prop-2-enylurea
CID 46070834
4-chloro-N-[5-methyl-2-[2-oxo-3-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]benzamide
CID 46070414
3-chloro-N-[5-methoxy-2-[3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]benzenesulfonamide
CID 46071610
N-[2-[3-[(2,5-dimethylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]benzenesulfonamide
CID 46070987
N-[2-[3-[(4-chlorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]-3-methoxybenzamide
CID 46070655
1-(3-chlorophenyl)-3-[2-[3-[(3-methoxyphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]urea
CID 46070813
4-chloro-N-[3-[3-[(3,5-dimethylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]benzenesulfonamide
CID 42869228
N-[2-[3-[(2,6-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]ethanesulfonamide
CID 42869249
N-[3-[3-[(3-chlorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-4-methoxyphenyl]-3-methylbenzenesulfonamide
CID 42869807
N-[2-[3-[(3-chlorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]benzamide
CID 46070249
N-[2-[3-[(4-chlorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]-3,3-dimethylbutanamide
CID 46070651

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[5-methyl-2-[2-oxo-3-[[3-(trifluoromethoxy)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-[5-methyl-2-[2-oxo-3-[[3-(trifluoromethoxy)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]benzenesulfonamide (CID 46070963) is 4-chloro-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-chloro-N-[5-methyl-2-[2-oxo-3-[[3-(trifluoromethoxy)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[5-methyl-2-[2-oxo-3-[[3-(trifluoromethoxy)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]benzenesulfonamide is Cc1ccc(N2CCCN(Cc3cccc(OC(F)(F)F)c3)C2=O)c(NS(=O)(=O)c2ccc(Cl)cc2)c1.
What is the InChIKey of 4-chloro-N-[5-methyl-2-[2-oxo-3-[[3-(trifluoromethoxy)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]benzenesulfonamide?
The InChIKey is LCDRMDKVUPHYKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClF3N3O4S/c1-17-6-11-23(22(14-17)30-37(34,35)21-9-7-19(26)8-10-21)32-13-3-12-31(24(32)33)16-18-4-2-5-20(15-18)36-25(27,28)29/h2,4-11,14-15,30H,3,12-13,16H2,1H3.
What are the key properties of 4-chloro-N-[5-methyl-2-[2-oxo-3-[[3-(trifluoromethoxy)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]benzenesulfonamide?
4-chloro-N-[5-methyl-2-[2-oxo-3-[[3-(trifluoromethoxy)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]benzenesulfonamide has a molecular weight of 553.99 g/mol, XLogP of 6.18, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[5-methyl-2-[2-oxo-3-[[3-(trifluoromethoxy)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]benzenesulfonamide is sourced from PubChem (CID 46070963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).