2-chloro-5-nitro-N-[3-[(3,5,6-trifluoro-2-pyridinyl)oxy]propyl]benzenesulfonamide

C14H11ClF3N3O5S — CID 23152088

IUPAC2-chloro-5-nitro-N-[3-[(3,5,6-trifluoro-2-pyridinyl)oxy]propyl]benzenesulfonamide
SMILESO=[N+]([O-])c1ccc(Cl)c(S(=O)(=O)NCCCOc2nc(F)c(F)cc2F)c1
InChIInChI=1S/C14H11ClF3N3O5S/c15-9-3-2-8(21(22)23)6-12(9)27(24,25)19-4-1-5-26-14-11(17)7-10(16)13(18)20-14/h2-3,6-7,19H,1,4-5H2
InChIKeyNJQYBBGXPDRQCT-UHFFFAOYSA-N
MW425.77 g/mol
LogP2.81
Rot. Bonds8

About 2-chloro-5-nitro-N-[3-[(3,5,6-trifluoro-2-pyridinyl)oxy]propyl]benzenesulfonamide

2-chloro-5-nitro-N-[3-[(3,5,6-trifluoro-2-pyridinyl)oxy]propyl]benzenesulfonamide (PubChem CID 23152088) has the molecular formula C14H11ClF3N3O5S and a molecular weight of 425.77 g/mol. Its IUPAC name is 2-chloro-5-nitro-N-[3-[(3,5,6-trifluoro-2-pyridinyl)oxy]propyl]benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-5-nitro-N-[3-[(3,5,6-trifluoro-2-pyridinyl)oxy]propyl]benzenesulfonamide
PubChem CID23152088
Molecular FormulaC14H11ClF3N3O5S
Molecular Weight425.77 g/mol
Exact Mass425.01
IUPAC Name2-chloro-5-nitro-N-[3-[(3,5,6-trifluoro-2-pyridinyl)oxy]propyl]benzenesulfonamide
SMILESO=[N+]([O-])c1ccc(Cl)c(S(=O)(=O)NCCCOc2nc(F)c(F)cc2F)c1
InChIInChI=1S/C14H11ClF3N3O5S/c15-9-3-2-8(21(22)23)6-12(9)27(24,25)19-4-1-5-26-14-11(17)7-10(16)13(18)20-14/h2-3,6-7,19H,1,4-5H2
InChIKeyNJQYBBGXPDRQCT-UHFFFAOYSA-N
XLogP2.81
TPSA111.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.77
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-(4-methoxybutyl)-5-nitrobenzenesulfonamide
CID 61073515
2-chloro-N-[3-[[6-(dimethylamino)-4-(trifluoromethyl)-2-pyridinyl]oxy]propyl]-5-nitrobenzenesulfonamide
CID 23151841
2-chloro-N-(5-hydroxypentyl)-5-nitrobenzenesulfonamide
CID 107317208
2-chloro-N-(3-methylsulfonylpropyl)-5-nitrobenzenesulfonamide
CID 61045978
2-chloro-N-(5-methylhexyl)-5-nitrobenzenesulfonamide
CID 115325250
2-chloro-N-[3-[4-cyano-2-(trifluoromethyl)phenoxy]propyl]-5-nitrobenzenesulfonamide
CID 23151804
2-chloro-N-(2-methylsulfonylethyl)-5-nitrobenzenesulfonamide
CID 60918252
N-(3-aminopropyl)-2-chloro-4-nitrobenzenesulfonamide;hydrochloride
CID 119962115
N-[3-(1,3-benzothiazol-2-ylsulfanyl)propyl]-2-chloro-5-nitrobenzenesulfonamide
CID 23152123
2-chloro-5-nitro-N-(1,2-oxazol-5-ylmethyl)benzenesulfonamide
CID 106415861
2-chloro-5-nitro-N-(1,3-thiazol-2-ylmethyl)benzenesulfonamide
CID 61074126
2-chloro-N-[4-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]oxy]but-2-enyl]-5-nitrobenzenesulfonamide
CID 74019040

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-nitro-N-[3-[(3,5,6-trifluoro-2-pyridinyl)oxy]propyl]benzenesulfonamide?
The IUPAC name of 2-chloro-5-nitro-N-[3-[(3,5,6-trifluoro-2-pyridinyl)oxy]propyl]benzenesulfonamide (CID 23152088) is 2-chloro-5-nitro-N-[3-[(3,5,6-trifluoro-2-pyridinyl)oxy]propyl]benzenesulfonamide.
What is the SMILES notation for 2-chloro-5-nitro-N-[3-[(3,5,6-trifluoro-2-pyridinyl)oxy]propyl]benzenesulfonamide?
The canonical SMILES for 2-chloro-5-nitro-N-[3-[(3,5,6-trifluoro-2-pyridinyl)oxy]propyl]benzenesulfonamide is O=[N+]([O-])c1ccc(Cl)c(S(=O)(=O)NCCCOc2nc(F)c(F)cc2F)c1.
What is the InChIKey of 2-chloro-5-nitro-N-[3-[(3,5,6-trifluoro-2-pyridinyl)oxy]propyl]benzenesulfonamide?
The InChIKey is NJQYBBGXPDRQCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClF3N3O5S/c15-9-3-2-8(21(22)23)6-12(9)27(24,25)19-4-1-5-26-14-11(17)7-10(16)13(18)20-14/h2-3,6-7,19H,1,4-5H2.
What are the key properties of 2-chloro-5-nitro-N-[3-[(3,5,6-trifluoro-2-pyridinyl)oxy]propyl]benzenesulfonamide?
2-chloro-5-nitro-N-[3-[(3,5,6-trifluoro-2-pyridinyl)oxy]propyl]benzenesulfonamide has a molecular weight of 425.77 g/mol, XLogP of 2.81, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-nitro-N-[3-[(3,5,6-trifluoro-2-pyridinyl)oxy]propyl]benzenesulfonamide is sourced from PubChem (CID 23152088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).