2-chloro-N-[4-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]oxy]but-2-enyl]-5-nitrobenzenesulfonamide

C16H12Cl2F3N3O5S — CID 74019040

IUPAC2-chloro-N-[4-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]oxy]but-2-enyl]-5-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccc(Cl)c(S(=O)(=O)NCC=CCOc2cc(C(F)(F)F)cc(Cl)n2)c1
InChIInChI=1S/C16H12Cl2F3N3O5S/c17-12-4-3-11(24(25)26)9-13(12)30(27,28)22-5-1-2-6-29-15-8-10(16(19,20)21)7-14(18)23-15/h1-4,7-9,22H,5-6H2
InChIKeyPJKPFRGJJKIJEC-UHFFFAOYSA-N
MW486.26 g/mol
LogP4.23
Rot. Bonds8

About 2-chloro-N-[4-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]oxy]but-2-enyl]-5-nitrobenzenesulfonamide

2-chloro-N-[4-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]oxy]but-2-enyl]-5-nitrobenzenesulfonamide (PubChem CID 74019040) has the molecular formula C16H12Cl2F3N3O5S and a molecular weight of 486.26 g/mol. Its IUPAC name is 2-chloro-N-[4-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]oxy]but-2-enyl]-5-nitrobenzenesulfonamide.

Molecular Properties

Compound Name2-chloro-N-[4-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]oxy]but-2-enyl]-5-nitrobenzenesulfonamide
PubChem CID74019040
Molecular FormulaC16H12Cl2F3N3O5S
Molecular Weight486.26 g/mol
Exact Mass484.98
IUPAC Name2-chloro-N-[4-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]oxy]but-2-enyl]-5-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccc(Cl)c(S(=O)(=O)NCC=CCOc2cc(C(F)(F)F)cc(Cl)n2)c1
InChIInChI=1S/C16H12Cl2F3N3O5S/c17-12-4-3-11(24(25)26)9-13(12)30(27,28)22-5-1-2-6-29-15-8-10(16(19,20)21)7-14(18)23-15/h1-4,7-9,22H,5-6H2
InChIKeyPJKPFRGJJKIJEC-UHFFFAOYSA-N
XLogP4.23
TPSA111.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.26
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-[(E)-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]but-2-enyl]-5-nitrobenzenesulfonamide
CID 23152036
2-chloro-N-[3-[[6-(dimethylamino)-4-(trifluoromethyl)-2-pyridinyl]oxy]propyl]-5-nitrobenzenesulfonamide
CID 23151841
2-chloro-5-nitro-N-[[3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide
CID 7995386
2-chloro-5-nitro-N-[3-[(3,5,6-trifluoro-2-pyridinyl)oxy]propyl]benzenesulfonamide
CID 23152088
2-chloro-N-[4-[[6-(dimethylamino)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]butyl]-5-nitrobenzenesulfonamide
CID 23151848
2-chloro-N-(2-methoxy-5-nitrophenyl)-5-(trifluoromethyl)benzenesulfonamide
CID 26951385
2-chloro-5-nitro-N-(1,3-thiazol-2-ylmethyl)benzenesulfonamide
CID 61074126
2-chloro-5-nitro-N-(1,2-oxazol-5-ylmethyl)benzenesulfonamide
CID 106415861
2-chloro-N-[3-[4-cyano-2-(trifluoromethyl)phenoxy]propyl]-5-nitrobenzenesulfonamide
CID 23151804
2-chloro-N-[4-(4,6-dimethoxypyrimidin-2-yl)oxybut-2-ynyl]-5-nitrobenzenesulfonamide
CID 23152128
2-chloro-N-(2-methylsulfonylethyl)-5-nitrobenzenesulfonamide
CID 60918252
2-chloro-5-nitro-N-[3-[[6-(propylamino)-4-(trifluoromethyl)-2-pyridinyl]oxy]propyl]benzamide
CID 23152118

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]oxy]but-2-enyl]-5-nitrobenzenesulfonamide?
The IUPAC name of 2-chloro-N-[4-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]oxy]but-2-enyl]-5-nitrobenzenesulfonamide (CID 74019040) is 2-chloro-N-[4-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]oxy]but-2-enyl]-5-nitrobenzenesulfonamide.
What is the SMILES notation for 2-chloro-N-[4-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]oxy]but-2-enyl]-5-nitrobenzenesulfonamide?
The canonical SMILES for 2-chloro-N-[4-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]oxy]but-2-enyl]-5-nitrobenzenesulfonamide is O=[N+]([O-])c1ccc(Cl)c(S(=O)(=O)NCC=CCOc2cc(C(F)(F)F)cc(Cl)n2)c1.
What is the InChIKey of 2-chloro-N-[4-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]oxy]but-2-enyl]-5-nitrobenzenesulfonamide?
The InChIKey is PJKPFRGJJKIJEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl2F3N3O5S/c17-12-4-3-11(24(25)26)9-13(12)30(27,28)22-5-1-2-6-29-15-8-10(16(19,20)21)7-14(18)23-15/h1-4,7-9,22H,5-6H2.
What are the key properties of 2-chloro-N-[4-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]oxy]but-2-enyl]-5-nitrobenzenesulfonamide?
2-chloro-N-[4-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]oxy]but-2-enyl]-5-nitrobenzenesulfonamide has a molecular weight of 486.26 g/mol, XLogP of 4.23, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[4-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]oxy]but-2-enyl]-5-nitrobenzenesulfonamide is sourced from PubChem (CID 74019040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).