4-methoxy-3-nitro-N-[2-(2-oxopyrrolidin-1-yl)-1-[3-(trifluoromethyl)phenyl]ethyl]benzenesulfonamide

C20H20F3N3O6S — CID 55703435

IUPAC4-methoxy-3-nitro-N-[2-(2-oxopyrrolidin-1-yl)-1-[3-(trifluoromethyl)phenyl]ethyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NC(CN2CCCC2=O)c2cccc(C(F)(F)F)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H20F3N3O6S/c1-32-18-8-7-15(11-17(18)26(28)29)33(30,31)24-16(12-25-9-3-6-19(25)27)13-4-2-5-14(10-13)20(21,22)23/h2,4-5,7-8,10-11,16,24H,3,6,9,12H2,1H3
InChIKeyINPMNLWWAUVCAZ-UHFFFAOYSA-N
MW487.46 g/mol
LogP3.26
Rot. Bonds8

About 4-methoxy-3-nitro-N-[2-(2-oxopyrrolidin-1-yl)-1-[3-(trifluoromethyl)phenyl]ethyl]benzenesulfonamide

4-methoxy-3-nitro-N-[2-(2-oxopyrrolidin-1-yl)-1-[3-(trifluoromethyl)phenyl]ethyl]benzenesulfonamide (PubChem CID 55703435) has the molecular formula C20H20F3N3O6S and a molecular weight of 487.46 g/mol. Its IUPAC name is 4-methoxy-3-nitro-N-[2-(2-oxopyrrolidin-1-yl)-1-[3-(trifluoromethyl)phenyl]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methoxy-3-nitro-N-[2-(2-oxopyrrolidin-1-yl)-1-[3-(trifluoromethyl)phenyl]ethyl]benzenesulfonamide
PubChem CID55703435
Molecular FormulaC20H20F3N3O6S
Molecular Weight487.46 g/mol
Exact Mass487.10
IUPAC Name4-methoxy-3-nitro-N-[2-(2-oxopyrrolidin-1-yl)-1-[3-(trifluoromethyl)phenyl]ethyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NC(CN2CCCC2=O)c2cccc(C(F)(F)F)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H20F3N3O6S/c1-32-18-8-7-15(11-17(18)26(28)29)33(30,31)24-16(12-25-9-3-6-19(25)27)13-4-2-5-14(10-13)20(21,22)23/h2,4-5,7-8,10-11,16,24H,3,6,9,12H2,1H3
InChIKeyINPMNLWWAUVCAZ-UHFFFAOYSA-N
XLogP3.26
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.46
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-nitro-N-[2-(2-oxopyrrolidin-1-yl)-1-[3-(trifluoromethyl)phenyl]ethyl]benzenesulfonamide?
The IUPAC name of 4-methoxy-3-nitro-N-[2-(2-oxopyrrolidin-1-yl)-1-[3-(trifluoromethyl)phenyl]ethyl]benzenesulfonamide (CID 55703435) is 4-methoxy-3-nitro-N-[2-(2-oxopyrrolidin-1-yl)-1-[3-(trifluoromethyl)phenyl]ethyl]benzenesulfonamide.
What is the SMILES notation for 4-methoxy-3-nitro-N-[2-(2-oxopyrrolidin-1-yl)-1-[3-(trifluoromethyl)phenyl]ethyl]benzenesulfonamide?
The canonical SMILES for 4-methoxy-3-nitro-N-[2-(2-oxopyrrolidin-1-yl)-1-[3-(trifluoromethyl)phenyl]ethyl]benzenesulfonamide is COc1ccc(S(=O)(=O)NC(CN2CCCC2=O)c2cccc(C(F)(F)F)c2)cc1[N+](=O)[O-].
What is the InChIKey of 4-methoxy-3-nitro-N-[2-(2-oxopyrrolidin-1-yl)-1-[3-(trifluoromethyl)phenyl]ethyl]benzenesulfonamide?
The InChIKey is INPMNLWWAUVCAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N3O6S/c1-32-18-8-7-15(11-17(18)26(28)29)33(30,31)24-16(12-25-9-3-6-19(25)27)13-4-2-5-14(10-13)20(21,22)23/h2,4-5,7-8,10-11,16,24H,3,6,9,12H2,1H3.
What are the key properties of 4-methoxy-3-nitro-N-[2-(2-oxopyrrolidin-1-yl)-1-[3-(trifluoromethyl)phenyl]ethyl]benzenesulfonamide?
4-methoxy-3-nitro-N-[2-(2-oxopyrrolidin-1-yl)-1-[3-(trifluoromethyl)phenyl]ethyl]benzenesulfonamide has a molecular weight of 487.46 g/mol, XLogP of 3.26, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-nitro-N-[2-(2-oxopyrrolidin-1-yl)-1-[3-(trifluoromethyl)phenyl]ethyl]benzenesulfonamide is sourced from PubChem (CID 55703435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).