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

C21H20ClF3N4O3S — CID 167305122

IUPACN-[[4-chloro-3-[6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-yl]phenyl]methyl]-2-methylpropane-2-sulfonamide
SMILESCC(C)(C)S(=O)(=O)NCc1ccc(Cl)c(-c2nc(-c3ccc(C(F)(F)F)cc3)nc(=O)[nH]2)c1
InChIInChI=1S/C21H20ClF3N4O3S/c1-20(2,3)33(31,32)26-11-12-4-9-16(22)15(10-12)18-27-17(28-19(30)29-18)13-5-7-14(8-6-13)21(23,24)25/h4-10,26H,11H2,1-3H3,(H,27,28,29,30)
InChIKeyPBQVFGWOBDFIOU-UHFFFAOYSA-N
MW500.93 g/mol
LogP4.39
Rot. Bonds5

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

N-[[4-chloro-3-[6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-yl]phenyl]methyl]-2-methylpropane-2-sulfonamide (PubChem CID 167305122) has the molecular formula C21H20ClF3N4O3S and a molecular weight of 500.93 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]-2-methylpropane-2-sulfonamide.

Molecular Properties

Compound NameN-[[4-chloro-3-[6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-yl]phenyl]methyl]-2-methylpropane-2-sulfonamide
PubChem CID167305122
Molecular FormulaC21H20ClF3N4O3S
Molecular Weight500.93 g/mol
Exact Mass500.09
IUPAC NameN-[[4-chloro-3-[6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-yl]phenyl]methyl]-2-methylpropane-2-sulfonamide
SMILESCC(C)(C)S(=O)(=O)NCc1ccc(Cl)c(-c2nc(-c3ccc(C(F)(F)F)cc3)nc(=O)[nH]2)c1
InChIInChI=1S/C21H20ClF3N4O3S/c1-20(2,3)33(31,32)26-11-12-4-9-16(22)15(10-12)18-27-17(28-19(30)29-18)13-5-7-14(8-6-13)21(23,24)25/h4-10,26H,11H2,1-3H3,(H,27,28,29,30)
InChIKeyPBQVFGWOBDFIOU-UHFFFAOYSA-N
XLogP4.39
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.93
LogP ≤ 54.39
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]-2-methylpropane-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]-2-methylpropane-2-sulfonamide (CID 167305122) is N-[[4-chloro-3-[6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-yl]phenyl]methyl]-2-methylpropane-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]-2-methylpropane-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]-2-methylpropane-2-sulfonamide is CC(C)(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]-2-methylpropane-2-sulfonamide?
The InChIKey is PBQVFGWOBDFIOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClF3N4O3S/c1-20(2,3)33(31,32)26-11-12-4-9-16(22)15(10-12)18-27-17(28-19(30)29-18)13-5-7-14(8-6-13)21(23,24)25/h4-10,26H,11H2,1-3H3,(H,27,28,29,30).
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]-2-methylpropane-2-sulfonamide?
N-[[4-chloro-3-[6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-yl]phenyl]methyl]-2-methylpropane-2-sulfonamide has a molecular weight of 500.93 g/mol, XLogP of 4.39, 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]-2-methylpropane-2-sulfonamide is sourced from PubChem (CID 167305122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).