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

C20H18ClF3N4O3S — CID 136965044

IUPACN-[[4-chloro-3-[6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-yl]phenyl]methyl]propane-2-sulfonamide
SMILESCC(C)S(=O)(=O)NCc1ccc(Cl)c(-c2nc(-c3ccc(C(F)(F)F)cc3)nc(=O)[nH]2)c1
InChIInChI=1S/C20H18ClF3N4O3S/c1-11(2)32(30,31)25-10-12-3-8-16(21)15(9-12)18-26-17(27-19(29)28-18)13-4-6-14(7-5-13)20(22,23)24/h3-9,11,25H,10H2,1-2H3,(H,26,27,28,29)
InChIKeyRZZGFPXTGLUPKD-UHFFFAOYSA-N
MW486.90 g/mol
LogP4.00
Rot. Bonds6

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

N-[[4-chloro-3-[6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-yl]phenyl]methyl]propane-2-sulfonamide (PubChem CID 136965044) has the molecular formula C20H18ClF3N4O3S and a molecular weight of 486.90 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]propane-2-sulfonamide.

Molecular Properties

Compound NameN-[[4-chloro-3-[6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-yl]phenyl]methyl]propane-2-sulfonamide
PubChem CID136965044
Molecular FormulaC20H18ClF3N4O3S
Molecular Weight486.90 g/mol
Exact Mass486.07
IUPAC NameN-[[4-chloro-3-[6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-yl]phenyl]methyl]propane-2-sulfonamide
SMILESCC(C)S(=O)(=O)NCc1ccc(Cl)c(-c2nc(-c3ccc(C(F)(F)F)cc3)nc(=O)[nH]2)c1
InChIInChI=1S/C20H18ClF3N4O3S/c1-11(2)32(30,31)25-10-12-3-8-16(21)15(9-12)18-26-17(27-19(29)28-18)13-4-6-14(7-5-13)20(22,23)24/h3-9,11,25H,10H2,1-2H3,(H,26,27,28,29)
InChIKeyRZZGFPXTGLUPKD-UHFFFAOYSA-N
XLogP4.00
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.90
LogP ≤ 54.00
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]propane-2-sulfonamide?
The IUPAC name of N-[[4-chloro-3-[6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-yl]phenyl]methyl]propane-2-sulfonamide (CID 136965044) is N-[[4-chloro-3-[6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-yl]phenyl]methyl]propane-2-sulfonamide.
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]propane-2-sulfonamide?
The canonical SMILES for N-[[4-chloro-3-[6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-yl]phenyl]methyl]propane-2-sulfonamide is CC(C)S(=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]propane-2-sulfonamide?
The InChIKey is RZZGFPXTGLUPKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClF3N4O3S/c1-11(2)32(30,31)25-10-12-3-8-16(21)15(9-12)18-26-17(27-19(29)28-18)13-4-6-14(7-5-13)20(22,23)24/h3-9,11,25H,10H2,1-2H3,(H,26,27,28,29).
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]propane-2-sulfonamide?
N-[[4-chloro-3-[6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-yl]phenyl]methyl]propane-2-sulfonamide has a molecular weight of 486.90 g/mol, XLogP of 4.00, 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]propane-2-sulfonamide is sourced from PubChem (CID 136965044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).