4-chloro-N-(methoxymethyl)-N-[5-methyl-2-(3-nitrophenoxy)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide

C21H17ClF3N3O6S — CID 167495725

About 4-chloro-N-(methoxymethyl)-N-[5-methyl-2-(3-nitrophenoxy)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide

4-chloro-N-(methoxymethyl)-N-[5-methyl-2-(3-nitrophenoxy)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 167495725) has the molecular formula C21H17ClF3N3O6S and a molecular weight of 531.90 g/mol. Its IUPAC name is 4-chloro-N-(methoxymethyl)-N-[5-methyl-2-(3-nitrophenoxy)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

• Compound Name: 4-chloro-N-(methoxymethyl)-N-[5-methyl-2-(3-nitrophenoxy)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide
• PubChem CID: 167495725
• Molecular Formula: C21H17ClF3N3O6S
• Molecular Weight: 531.90 g/mol
• Exact Mass: 531.05
• IUPAC Name: 4-chloro-N-(methoxymethyl)-N-[5-methyl-2-(3-nitrophenoxy)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide
• SMILES: COCN(c1cc(C)cnc1Oc1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1
• InChI: InChI=1S/C21H17ClF3N3O6S/c1-13-8-19(20(26-11-13)34-15-5-3-4-14(9-15)28(29)30)27(12-33-2)35(31,32)16-6-7-18(22)17(10-16)21(23,24)25/h3-11H,12H2,1-2H3
• InChIKey: IEHRZPUAVHQAHF-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 111.87 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.90
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(methoxymethyl)-N-[5-methyl-2-(3-nitrophenoxy)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide?

The IUPAC name of 4-chloro-N-(methoxymethyl)-N-[5-methyl-2-(3-nitrophenoxy)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide (CID 167495725) is 4-chloro-N-(methoxymethyl)-N-[5-methyl-2-(3-nitrophenoxy)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide.

What is the SMILES notation for 4-chloro-N-(methoxymethyl)-N-[5-methyl-2-(3-nitrophenoxy)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide?

The canonical SMILES for 4-chloro-N-(methoxymethyl)-N-[5-methyl-2-(3-nitrophenoxy)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide is COCN(c1cc(C)cnc1Oc1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1.

What is the InChIKey of 4-chloro-N-(methoxymethyl)-N-[5-methyl-2-(3-nitrophenoxy)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide?

The InChIKey is IEHRZPUAVHQAHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF3N3O6S/c1-13-8-19(20(26-11-13)34-15-5-3-4-14(9-15)28(29)30)27(12-33-2)35(31,32)16-6-7-18(22)17(10-16)21(23,24)25/h3-11H,12H2,1-2H3.

What are the key properties of 4-chloro-N-(methoxymethyl)-N-[5-methyl-2-(3-nitrophenoxy)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide?

4-chloro-N-(methoxymethyl)-N-[5-methyl-2-(3-nitrophenoxy)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 531.90 g/mol, XLogP of 5.56, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-(methoxymethyl)-N-[5-methyl-2-(3-nitrophenoxy)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 167495725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).