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

C22H20ClF3N4O3S — CID 136964943

IUPACN-[[4-chloro-3-[6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-yl]phenyl]methyl]cyclopentanesulfonamide
SMILESO=c1nc(-c2ccc(C(F)(F)F)cc2)nc(-c2cc(CNS(=O)(=O)C3CCCC3)ccc2Cl)[nH]1
InChIInChI=1S/C22H20ClF3N4O3S/c23-18-10-5-13(12-27-34(32,33)16-3-1-2-4-16)11-17(18)20-28-19(29-21(31)30-20)14-6-8-15(9-7-14)22(24,25)26/h5-11,16,27H,1-4,12H2,(H,28,29,30,31)
InChIKeyZZCLPAZVLZGKIT-UHFFFAOYSA-N
MW512.94 g/mol
LogP4.53
Rot. Bonds6

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

N-[[4-chloro-3-[6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-yl]phenyl]methyl]cyclopentanesulfonamide (PubChem CID 136964943) has the molecular formula C22H20ClF3N4O3S and a molecular weight of 512.94 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]cyclopentanesulfonamide.

Molecular Properties

Compound NameN-[[4-chloro-3-[6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-yl]phenyl]methyl]cyclopentanesulfonamide
PubChem CID136964943
Molecular FormulaC22H20ClF3N4O3S
Molecular Weight512.94 g/mol
Exact Mass512.09
IUPAC NameN-[[4-chloro-3-[6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-yl]phenyl]methyl]cyclopentanesulfonamide
SMILESO=c1nc(-c2ccc(C(F)(F)F)cc2)nc(-c2cc(CNS(=O)(=O)C3CCCC3)ccc2Cl)[nH]1
InChIInChI=1S/C22H20ClF3N4O3S/c23-18-10-5-13(12-27-34(32,33)16-3-1-2-4-16)11-17(18)20-28-19(29-21(31)30-20)14-6-8-15(9-7-14)22(24,25)26/h5-11,16,27H,1-4,12H2,(H,28,29,30,31)
InChIKeyZZCLPAZVLZGKIT-UHFFFAOYSA-N
XLogP4.53
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.94
LogP ≤ 54.53
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]cyclopentanesulfonamide?
The IUPAC name of N-[[4-chloro-3-[6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-yl]phenyl]methyl]cyclopentanesulfonamide (CID 136964943) is N-[[4-chloro-3-[6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-yl]phenyl]methyl]cyclopentanesulfonamide.
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]cyclopentanesulfonamide?
The canonical SMILES for N-[[4-chloro-3-[6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-yl]phenyl]methyl]cyclopentanesulfonamide is O=c1nc(-c2ccc(C(F)(F)F)cc2)nc(-c2cc(CNS(=O)(=O)C3CCCC3)ccc2Cl)[nH]1.
What is the InChIKey of N-[[4-chloro-3-[6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-yl]phenyl]methyl]cyclopentanesulfonamide?
The InChIKey is ZZCLPAZVLZGKIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClF3N4O3S/c23-18-10-5-13(12-27-34(32,33)16-3-1-2-4-16)11-17(18)20-28-19(29-21(31)30-20)14-6-8-15(9-7-14)22(24,25)26/h5-11,16,27H,1-4,12H2,(H,28,29,30,31).
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]cyclopentanesulfonamide?
N-[[4-chloro-3-[6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-yl]phenyl]methyl]cyclopentanesulfonamide has a molecular weight of 512.94 g/mol, XLogP of 4.53, 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]cyclopentanesulfonamide is sourced from PubChem (CID 136964943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).