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

C19H16ClF3N4O3S — CID 136964916

IUPACN-[[4-chloro-3-[6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-yl]phenyl]methyl]ethanesulfonamide
SMILESCCS(=O)(=O)NCc1ccc(Cl)c(-c2nc(-c3ccc(C(F)(F)F)cc3)nc(=O)[nH]2)c1
InChIInChI=1S/C19H16ClF3N4O3S/c1-2-31(29,30)24-10-11-3-8-15(20)14(9-11)17-25-16(26-18(28)27-17)12-4-6-13(7-5-12)19(21,22)23/h3-9,24H,2,10H2,1H3,(H,25,26,27,28)
InChIKeyKHCYIISHQKIENA-UHFFFAOYSA-N
MW472.88 g/mol
LogP3.61
Rot. Bonds6

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

N-[[4-chloro-3-[6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-yl]phenyl]methyl]ethanesulfonamide (PubChem CID 136964916) has the molecular formula C19H16ClF3N4O3S and a molecular weight of 472.88 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]ethanesulfonamide.

Molecular Properties

Compound NameN-[[4-chloro-3-[6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-yl]phenyl]methyl]ethanesulfonamide
PubChem CID136964916
Molecular FormulaC19H16ClF3N4O3S
Molecular Weight472.88 g/mol
Exact Mass472.06
IUPAC NameN-[[4-chloro-3-[6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-yl]phenyl]methyl]ethanesulfonamide
SMILESCCS(=O)(=O)NCc1ccc(Cl)c(-c2nc(-c3ccc(C(F)(F)F)cc3)nc(=O)[nH]2)c1
InChIInChI=1S/C19H16ClF3N4O3S/c1-2-31(29,30)24-10-11-3-8-15(20)14(9-11)17-25-16(26-18(28)27-17)12-4-6-13(7-5-12)19(21,22)23/h3-9,24H,2,10H2,1H3,(H,25,26,27,28)
InChIKeyKHCYIISHQKIENA-UHFFFAOYSA-N
XLogP3.61
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.88
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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]ethanesulfonamide?
The IUPAC name of N-[[4-chloro-3-[6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-yl]phenyl]methyl]ethanesulfonamide (CID 136964916) is N-[[4-chloro-3-[6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-yl]phenyl]methyl]ethanesulfonamide.
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]ethanesulfonamide?
The canonical SMILES for N-[[4-chloro-3-[6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-yl]phenyl]methyl]ethanesulfonamide is CCS(=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]ethanesulfonamide?
The InChIKey is KHCYIISHQKIENA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClF3N4O3S/c1-2-31(29,30)24-10-11-3-8-15(20)14(9-11)17-25-16(26-18(28)27-17)12-4-6-13(7-5-12)19(21,22)23/h3-9,24H,2,10H2,1H3,(H,25,26,27,28).
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]ethanesulfonamide?
N-[[4-chloro-3-[6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-yl]phenyl]methyl]ethanesulfonamide has a molecular weight of 472.88 g/mol, XLogP of 3.61, 6 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]ethanesulfonamide is sourced from PubChem (CID 136964916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).