N'-[5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-cyanophenyl]-N'-(ethylsulfonylamino)ethanesulfonohydrazide

C17H17ClF3N5O4S2 — CID 150719647

IUPACN'-[5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-cyanophenyl]-N'-(ethylsulfonylamino)ethanesulfonohydrazide
SMILESCCS(=O)(=O)NN(NS(=O)(=O)CC)c1cc(-c2ncc(C(F)(F)F)cc2Cl)ccc1C#N
InChIInChI=1S/C17H17ClF3N5O4S2/c1-3-31(27,28)24-26(25-32(29,30)4-2)15-7-11(5-6-12(15)9-22)16-14(18)8-13(10-23-16)17(19,20)21/h5-8,10,24-25H,3-4H2,1-2H3
InChIKeyJPPCPNDTSIZYFX-UHFFFAOYSA-N
MW511.94 g/mol
LogP2.81
Rot. Bonds8

About N'-[5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-cyanophenyl]-N'-(ethylsulfonylamino)ethanesulfonohydrazide

N'-[5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-cyanophenyl]-N'-(ethylsulfonylamino)ethanesulfonohydrazide (PubChem CID 150719647) has the molecular formula C17H17ClF3N5O4S2 and a molecular weight of 511.94 g/mol. Its IUPAC name is N'-[5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-cyanophenyl]-N'-(ethylsulfonylamino)ethanesulfonohydrazide.

Molecular Properties

Compound NameN'-[5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-cyanophenyl]-N'-(ethylsulfonylamino)ethanesulfonohydrazide
PubChem CID150719647
Molecular FormulaC17H17ClF3N5O4S2
Molecular Weight511.94 g/mol
Exact Mass511.04
IUPAC NameN'-[5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-cyanophenyl]-N'-(ethylsulfonylamino)ethanesulfonohydrazide
SMILESCCS(=O)(=O)NN(NS(=O)(=O)CC)c1cc(-c2ncc(C(F)(F)F)cc2Cl)ccc1C#N
InChIInChI=1S/C17H17ClF3N5O4S2/c1-3-31(27,28)24-26(25-32(29,30)4-2)15-7-11(5-6-12(15)9-22)16-14(18)8-13(10-23-16)17(19,20)21/h5-8,10,24-25H,3-4H2,1-2H3
InChIKeyJPPCPNDTSIZYFX-UHFFFAOYSA-N
XLogP2.81
TPSA132.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.94
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-cyanophenyl]-N'-(ethylsulfonylamino)ethanesulfonohydrazide?
The IUPAC name of N'-[5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-cyanophenyl]-N'-(ethylsulfonylamino)ethanesulfonohydrazide (CID 150719647) is N'-[5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-cyanophenyl]-N'-(ethylsulfonylamino)ethanesulfonohydrazide.
What is the SMILES notation for N'-[5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-cyanophenyl]-N'-(ethylsulfonylamino)ethanesulfonohydrazide?
The canonical SMILES for N'-[5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-cyanophenyl]-N'-(ethylsulfonylamino)ethanesulfonohydrazide is CCS(=O)(=O)NN(NS(=O)(=O)CC)c1cc(-c2ncc(C(F)(F)F)cc2Cl)ccc1C#N.
What is the InChIKey of N'-[5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-cyanophenyl]-N'-(ethylsulfonylamino)ethanesulfonohydrazide?
The InChIKey is JPPCPNDTSIZYFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClF3N5O4S2/c1-3-31(27,28)24-26(25-32(29,30)4-2)15-7-11(5-6-12(15)9-22)16-14(18)8-13(10-23-16)17(19,20)21/h5-8,10,24-25H,3-4H2,1-2H3.
What are the key properties of N'-[5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-cyanophenyl]-N'-(ethylsulfonylamino)ethanesulfonohydrazide?
N'-[5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-cyanophenyl]-N'-(ethylsulfonylamino)ethanesulfonohydrazide has a molecular weight of 511.94 g/mol, XLogP of 2.81, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-cyanophenyl]-N'-(ethylsulfonylamino)ethanesulfonohydrazide is sourced from PubChem (CID 150719647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).