N-[(4-ethylsulfonylphenyl)methyl]-4-[(2-fluoro-3-methoxyphenyl)methylamino]-3-nitrobenzamide

C24H24FN3O6S — CID 130277861

IUPACN-[(4-ethylsulfonylphenyl)methyl]-4-[(2-fluoro-3-methoxyphenyl)methylamino]-3-nitrobenzamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2ccc(NCc3cccc(OC)c3F)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C24H24FN3O6S/c1-3-35(32,33)19-10-7-16(8-11-19)14-27-24(29)17-9-12-20(21(13-17)28(30)31)26-15-18-5-4-6-22(34-2)23(18)25/h4-13,26H,3,14-15H2,1-2H3,(H,27,29)
InChIKeyFEZUPUNEBRSEDJ-UHFFFAOYSA-N
MW501.54 g/mol
LogP4.08
Rot. Bonds10

About N-[(4-ethylsulfonylphenyl)methyl]-4-[(2-fluoro-3-methoxyphenyl)methylamino]-3-nitrobenzamide

N-[(4-ethylsulfonylphenyl)methyl]-4-[(2-fluoro-3-methoxyphenyl)methylamino]-3-nitrobenzamide (PubChem CID 130277861) has the molecular formula C24H24FN3O6S and a molecular weight of 501.54 g/mol. Its IUPAC name is N-[(4-ethylsulfonylphenyl)methyl]-4-[(2-fluoro-3-methoxyphenyl)methylamino]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(4-ethylsulfonylphenyl)methyl]-4-[(2-fluoro-3-methoxyphenyl)methylamino]-3-nitrobenzamide
PubChem CID130277861
Molecular FormulaC24H24FN3O6S
Molecular Weight501.54 g/mol
Exact Mass501.14
IUPAC NameN-[(4-ethylsulfonylphenyl)methyl]-4-[(2-fluoro-3-methoxyphenyl)methylamino]-3-nitrobenzamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2ccc(NCc3cccc(OC)c3F)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C24H24FN3O6S/c1-3-35(32,33)19-10-7-16(8-11-19)14-27-24(29)17-9-12-20(21(13-17)28(30)31)26-15-18-5-4-6-22(34-2)23(18)25/h4-13,26H,3,14-15H2,1-2H3,(H,27,29)
InChIKeyFEZUPUNEBRSEDJ-UHFFFAOYSA-N
XLogP4.08
TPSA127.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.54
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 N-[(4-ethylsulfonylphenyl)methyl]-4-[(2-fluoro-3-methoxyphenyl)methylamino]-3-nitrobenzamide?
The IUPAC name of N-[(4-ethylsulfonylphenyl)methyl]-4-[(2-fluoro-3-methoxyphenyl)methylamino]-3-nitrobenzamide (CID 130277861) is N-[(4-ethylsulfonylphenyl)methyl]-4-[(2-fluoro-3-methoxyphenyl)methylamino]-3-nitrobenzamide.
What is the SMILES notation for N-[(4-ethylsulfonylphenyl)methyl]-4-[(2-fluoro-3-methoxyphenyl)methylamino]-3-nitrobenzamide?
The canonical SMILES for N-[(4-ethylsulfonylphenyl)methyl]-4-[(2-fluoro-3-methoxyphenyl)methylamino]-3-nitrobenzamide is CCS(=O)(=O)c1ccc(CNC(=O)c2ccc(NCc3cccc(OC)c3F)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of N-[(4-ethylsulfonylphenyl)methyl]-4-[(2-fluoro-3-methoxyphenyl)methylamino]-3-nitrobenzamide?
The InChIKey is FEZUPUNEBRSEDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN3O6S/c1-3-35(32,33)19-10-7-16(8-11-19)14-27-24(29)17-9-12-20(21(13-17)28(30)31)26-15-18-5-4-6-22(34-2)23(18)25/h4-13,26H,3,14-15H2,1-2H3,(H,27,29).
What are the key properties of N-[(4-ethylsulfonylphenyl)methyl]-4-[(2-fluoro-3-methoxyphenyl)methylamino]-3-nitrobenzamide?
N-[(4-ethylsulfonylphenyl)methyl]-4-[(2-fluoro-3-methoxyphenyl)methylamino]-3-nitrobenzamide has a molecular weight of 501.54 g/mol, XLogP of 4.08, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethylsulfonylphenyl)methyl]-4-[(2-fluoro-3-methoxyphenyl)methylamino]-3-nitrobenzamide is sourced from PubChem (CID 130277861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).