N-[[4-chloro-3-[6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-yl]phenyl]methyl]methanesulfonamide

C18H14ClF3N4O3S — CID 136964967

IUPACN-[[4-chloro-3-[6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-yl]phenyl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NCc1ccc(Cl)c(-c2nc(-c3ccc(C(F)(F)F)cc3)nc(=O)[nH]2)c1
InChIInChI=1S/C18H14ClF3N4O3S/c1-30(28,29)23-9-10-2-7-14(19)13(8-10)16-24-15(25-17(27)26-16)11-3-5-12(6-4-11)18(20,21)22/h2-8,23H,9H2,1H3,(H,24,25,26,27)
InChIKeyFHWOEGGBFDMWNU-UHFFFAOYSA-N
MW458.85 g/mol
LogP3.22
Rot. Bonds5

About N-[[4-chloro-3-[6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-yl]phenyl]methyl]methanesulfonamide

N-[[4-chloro-3-[6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-yl]phenyl]methyl]methanesulfonamide (PubChem CID 136964967) has the molecular formula C18H14ClF3N4O3S and a molecular weight of 458.85 g/mol. Its IUPAC name is N-[[4-chloro-3-[6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-yl]phenyl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[4-chloro-3-[6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-yl]phenyl]methyl]methanesulfonamide
PubChem CID136964967
Molecular FormulaC18H14ClF3N4O3S
Molecular Weight458.85 g/mol
Exact Mass458.04
IUPAC NameN-[[4-chloro-3-[6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-yl]phenyl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NCc1ccc(Cl)c(-c2nc(-c3ccc(C(F)(F)F)cc3)nc(=O)[nH]2)c1
InChIInChI=1S/C18H14ClF3N4O3S/c1-30(28,29)23-9-10-2-7-14(19)13(8-10)16-24-15(25-17(27)26-16)11-3-5-12(6-4-11)18(20,21)22/h2-8,23H,9H2,1H3,(H,24,25,26,27)
InChIKeyFHWOEGGBFDMWNU-UHFFFAOYSA-N
XLogP3.22
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.85
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[4-chloro-3-[2-oxo-4-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-6-yl]phenyl]methyl]propane-2-sulfonamide
CID 118038561
N-[[4-chloro-3-[2-oxo-6-[4-(trifluoromethyl)phenyl]-5,6-dihydro-1H-pyrimidin-4-yl]phenyl]methyl]propane-2-sulfonamide
CID 123544227
N-[[4-chloro-3-[4-(3-fluoro-4-methylphenyl)-6-oxo-1H-1,3,5-triazin-2-yl]phenyl]methyl]-3,3-difluoro-2,2-dimethylbutanamide
CID 136964671
6-(2-chloro-5-methylphenyl)-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one
CID 136964678
6-[5-(aminomethyl)-2-chlorophenyl]-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one
CID 136964689
N-[[4-chloro-3-[6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-yl]phenyl]methyl]-N-methylacetamide
CID 136964690
N-[[4-chloro-3-[6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-yl]phenyl]methyl]ethanesulfonamide
CID 136964916
N-[[4-chloro-3-[6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-yl]phenyl]methyl]propanamide
CID 136964918
1-[[4-chloro-3-[6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-yl]phenyl]methyl]-3-methylurea
CID 136964919
N-[[4-chloro-3-[6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-yl]phenyl]methyl]butanamide
CID 136964920
methyl N-[[4-chloro-3-[6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-yl]phenyl]methyl]carbamate
CID 136964931
N-[[4-chloro-3-[6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-yl]phenyl]methyl]cyclopentanesulfonamide
CID 136964943

Frequently Asked Questions

What is the IUPAC name of N-[[4-chloro-3-[6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-yl]phenyl]methyl]methanesulfonamide?
The IUPAC name of N-[[4-chloro-3-[6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-yl]phenyl]methyl]methanesulfonamide (CID 136964967) is N-[[4-chloro-3-[6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-yl]phenyl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[4-chloro-3-[6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-yl]phenyl]methyl]methanesulfonamide?
The canonical SMILES for N-[[4-chloro-3-[6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-yl]phenyl]methyl]methanesulfonamide is CS(=O)(=O)NCc1ccc(Cl)c(-c2nc(-c3ccc(C(F)(F)F)cc3)nc(=O)[nH]2)c1.
What is the InChIKey of N-[[4-chloro-3-[6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-yl]phenyl]methyl]methanesulfonamide?
The InChIKey is FHWOEGGBFDMWNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClF3N4O3S/c1-30(28,29)23-9-10-2-7-14(19)13(8-10)16-24-15(25-17(27)26-16)11-3-5-12(6-4-11)18(20,21)22/h2-8,23H,9H2,1H3,(H,24,25,26,27).
What are the key properties of N-[[4-chloro-3-[6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-yl]phenyl]methyl]methanesulfonamide?
N-[[4-chloro-3-[6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-yl]phenyl]methyl]methanesulfonamide has a molecular weight of 458.85 g/mol, XLogP of 3.22, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-chloro-3-[6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-yl]phenyl]methyl]methanesulfonamide is sourced from PubChem (CID 136964967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).