N-[(1R)-1-(4-chloro-3-fluorophenyl)-2,2,2-trifluoroethyl]-N-ethyl-1-methyl-6-oxopyridazine-4-sulfonamide

C15H14ClF4N3O3S — CID 172614722

IUPACN-[(1R)-1-(4-chloro-3-fluorophenyl)-2,2,2-trifluoroethyl]-N-ethyl-1-methyl-6-oxopyridazine-4-sulfonamide
SMILESCCN([C@H](c1ccc(Cl)c(F)c1)C(F)(F)F)S(=O)(=O)c1cnn(C)c(=O)c1
InChIInChI=1S/C15H14ClF4N3O3S/c1-3-23(27(25,26)10-7-13(24)22(2)21-8-10)14(15(18,19)20)9-4-5-11(16)12(17)6-9/h4-8,14H,3H2,1-2H3/t14-/m1/s1
InChIKeyINEYNMIDNNKCMD-CQSZACIVSA-N
MW427.81 g/mol
LogP2.89
Rot. Bonds5

About N-[(1R)-1-(4-chloro-3-fluorophenyl)-2,2,2-trifluoroethyl]-N-ethyl-1-methyl-6-oxopyridazine-4-sulfonamide

N-[(1R)-1-(4-chloro-3-fluorophenyl)-2,2,2-trifluoroethyl]-N-ethyl-1-methyl-6-oxopyridazine-4-sulfonamide (PubChem CID 172614722) has the molecular formula C15H14ClF4N3O3S and a molecular weight of 427.81 g/mol. Its IUPAC name is N-[(1R)-1-(4-chloro-3-fluorophenyl)-2,2,2-trifluoroethyl]-N-ethyl-1-methyl-6-oxopyridazine-4-sulfonamide.

Molecular Properties

Compound NameN-[(1R)-1-(4-chloro-3-fluorophenyl)-2,2,2-trifluoroethyl]-N-ethyl-1-methyl-6-oxopyridazine-4-sulfonamide
PubChem CID172614722
Molecular FormulaC15H14ClF4N3O3S
Molecular Weight427.81 g/mol
Exact Mass427.04
IUPAC NameN-[(1R)-1-(4-chloro-3-fluorophenyl)-2,2,2-trifluoroethyl]-N-ethyl-1-methyl-6-oxopyridazine-4-sulfonamide
SMILESCCN([C@H](c1ccc(Cl)c(F)c1)C(F)(F)F)S(=O)(=O)c1cnn(C)c(=O)c1
InChIInChI=1S/C15H14ClF4N3O3S/c1-3-23(27(25,26)10-7-13(24)22(2)21-8-10)14(15(18,19)20)9-4-5-11(16)12(17)6-9/h4-8,14H,3H2,1-2H3/t14-/m1/s1
InChIKeyINEYNMIDNNKCMD-CQSZACIVSA-N
XLogP2.89
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.81
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(4-chloro-3-fluorophenyl)-2,2,2-trifluoroethyl]-N-ethyl-1-methyl-6-oxopyridazine-4-sulfonamide?
The IUPAC name of N-[(1R)-1-(4-chloro-3-fluorophenyl)-2,2,2-trifluoroethyl]-N-ethyl-1-methyl-6-oxopyridazine-4-sulfonamide (CID 172614722) is N-[(1R)-1-(4-chloro-3-fluorophenyl)-2,2,2-trifluoroethyl]-N-ethyl-1-methyl-6-oxopyridazine-4-sulfonamide.
What is the SMILES notation for N-[(1R)-1-(4-chloro-3-fluorophenyl)-2,2,2-trifluoroethyl]-N-ethyl-1-methyl-6-oxopyridazine-4-sulfonamide?
The canonical SMILES for N-[(1R)-1-(4-chloro-3-fluorophenyl)-2,2,2-trifluoroethyl]-N-ethyl-1-methyl-6-oxopyridazine-4-sulfonamide is CCN([C@H](c1ccc(Cl)c(F)c1)C(F)(F)F)S(=O)(=O)c1cnn(C)c(=O)c1.
What is the InChIKey of N-[(1R)-1-(4-chloro-3-fluorophenyl)-2,2,2-trifluoroethyl]-N-ethyl-1-methyl-6-oxopyridazine-4-sulfonamide?
The InChIKey is INEYNMIDNNKCMD-CQSZACIVSA-N. The full InChI is InChI=1S/C15H14ClF4N3O3S/c1-3-23(27(25,26)10-7-13(24)22(2)21-8-10)14(15(18,19)20)9-4-5-11(16)12(17)6-9/h4-8,14H,3H2,1-2H3/t14-/m1/s1.
What are the key properties of N-[(1R)-1-(4-chloro-3-fluorophenyl)-2,2,2-trifluoroethyl]-N-ethyl-1-methyl-6-oxopyridazine-4-sulfonamide?
N-[(1R)-1-(4-chloro-3-fluorophenyl)-2,2,2-trifluoroethyl]-N-ethyl-1-methyl-6-oxopyridazine-4-sulfonamide has a molecular weight of 427.81 g/mol, XLogP of 2.89, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(4-chloro-3-fluorophenyl)-2,2,2-trifluoroethyl]-N-ethyl-1-methyl-6-oxopyridazine-4-sulfonamide is sourced from PubChem (CID 172614722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).