2-chloro-N-[3-[[6-(dimethylamino)-4-(trifluoromethyl)-2-pyridinyl]oxy]propyl]-5-nitrobenzenesulfonamide

C17H18ClF3N4O5S — CID 23151841

IUPAC2-chloro-N-[3-[[6-(dimethylamino)-4-(trifluoromethyl)-2-pyridinyl]oxy]propyl]-5-nitrobenzenesulfonamide
SMILESCN(C)c1cc(C(F)(F)F)cc(OCCCNS(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)n1
InChIInChI=1S/C17H18ClF3N4O5S/c1-24(2)15-8-11(17(19,20)21)9-16(23-15)30-7-3-6-22-31(28,29)14-10-12(25(26)27)4-5-13(14)18/h4-5,8-10,22H,3,6-7H2,1-2H3
InChIKeyRPUVYYRMSUXQLW-UHFFFAOYSA-N
MW482.87 g/mol
LogP3.48
Rot. Bonds9

About 2-chloro-N-[3-[[6-(dimethylamino)-4-(trifluoromethyl)-2-pyridinyl]oxy]propyl]-5-nitrobenzenesulfonamide

2-chloro-N-[3-[[6-(dimethylamino)-4-(trifluoromethyl)-2-pyridinyl]oxy]propyl]-5-nitrobenzenesulfonamide (PubChem CID 23151841) has the molecular formula C17H18ClF3N4O5S and a molecular weight of 482.87 g/mol. Its IUPAC name is 2-chloro-N-[3-[[6-(dimethylamino)-4-(trifluoromethyl)-2-pyridinyl]oxy]propyl]-5-nitrobenzenesulfonamide.

Molecular Properties

Compound Name2-chloro-N-[3-[[6-(dimethylamino)-4-(trifluoromethyl)-2-pyridinyl]oxy]propyl]-5-nitrobenzenesulfonamide
PubChem CID23151841
Molecular FormulaC17H18ClF3N4O5S
Molecular Weight482.87 g/mol
Exact Mass482.06
IUPAC Name2-chloro-N-[3-[[6-(dimethylamino)-4-(trifluoromethyl)-2-pyridinyl]oxy]propyl]-5-nitrobenzenesulfonamide
SMILESCN(C)c1cc(C(F)(F)F)cc(OCCCNS(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)n1
InChIInChI=1S/C17H18ClF3N4O5S/c1-24(2)15-8-11(17(19,20)21)9-16(23-15)30-7-3-6-22-31(28,29)14-10-12(25(26)27)4-5-13(14)18/h4-5,8-10,22H,3,6-7H2,1-2H3
InChIKeyRPUVYYRMSUXQLW-UHFFFAOYSA-N
XLogP3.48
TPSA114.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.87
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-chloro-N-[3-[[6-(dimethylamino)-4-(trifluoromethyl)-2-pyridinyl]oxy]propyl]-5-nitrobenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-chloro-N-[4-[[6-(dimethylamino)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]butyl]-5-nitrobenzenesulfonamide
CID 23151848
2-chloro-5-nitro-N-[3-[(3,5,6-trifluoro-2-pyridinyl)oxy]propyl]benzenesulfonamide
CID 23152088
2-chloro-N-[4-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]oxy]but-2-enyl]-5-nitrobenzenesulfonamide
CID 74019040
2-chloro-N-(4-methoxybutyl)-5-nitrobenzenesulfonamide
CID 61073515
2-chloro-N-[3-[4-cyano-2-(trifluoromethyl)phenoxy]propyl]-5-nitrobenzenesulfonamide
CID 23151804
2-chloro-N-(3-methylsulfonylpropyl)-5-nitrobenzenesulfonamide
CID 61045978
2-chloro-N-(5-methylhexyl)-5-nitrobenzenesulfonamide
CID 115325250
2-chloro-5-nitro-N-[3-[[6-(propylamino)-4-(trifluoromethyl)-2-pyridinyl]oxy]propyl]benzamide
CID 23152118
2-chloro-N-[(E)-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]but-2-enyl]-5-nitrobenzenesulfonamide
CID 23152036
2-chloro-N-(5-hydroxypentyl)-5-nitrobenzenesulfonamide
CID 107317208
2-chloro-N-(2-methylsulfonylethyl)-5-nitrobenzenesulfonamide
CID 60918252
2-chloro-5-nitro-N-[[3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide
CID 7995386

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-[[6-(dimethylamino)-4-(trifluoromethyl)-2-pyridinyl]oxy]propyl]-5-nitrobenzenesulfonamide?
The IUPAC name of 2-chloro-N-[3-[[6-(dimethylamino)-4-(trifluoromethyl)-2-pyridinyl]oxy]propyl]-5-nitrobenzenesulfonamide (CID 23151841) is 2-chloro-N-[3-[[6-(dimethylamino)-4-(trifluoromethyl)-2-pyridinyl]oxy]propyl]-5-nitrobenzenesulfonamide.
What is the SMILES notation for 2-chloro-N-[3-[[6-(dimethylamino)-4-(trifluoromethyl)-2-pyridinyl]oxy]propyl]-5-nitrobenzenesulfonamide?
The canonical SMILES for 2-chloro-N-[3-[[6-(dimethylamino)-4-(trifluoromethyl)-2-pyridinyl]oxy]propyl]-5-nitrobenzenesulfonamide is CN(C)c1cc(C(F)(F)F)cc(OCCCNS(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)n1.
What is the InChIKey of 2-chloro-N-[3-[[6-(dimethylamino)-4-(trifluoromethyl)-2-pyridinyl]oxy]propyl]-5-nitrobenzenesulfonamide?
The InChIKey is RPUVYYRMSUXQLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClF3N4O5S/c1-24(2)15-8-11(17(19,20)21)9-16(23-15)30-7-3-6-22-31(28,29)14-10-12(25(26)27)4-5-13(14)18/h4-5,8-10,22H,3,6-7H2,1-2H3.
What are the key properties of 2-chloro-N-[3-[[6-(dimethylamino)-4-(trifluoromethyl)-2-pyridinyl]oxy]propyl]-5-nitrobenzenesulfonamide?
2-chloro-N-[3-[[6-(dimethylamino)-4-(trifluoromethyl)-2-pyridinyl]oxy]propyl]-5-nitrobenzenesulfonamide has a molecular weight of 482.87 g/mol, XLogP of 3.48, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-[[6-(dimethylamino)-4-(trifluoromethyl)-2-pyridinyl]oxy]propyl]-5-nitrobenzenesulfonamide is sourced from PubChem (CID 23151841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).