3-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(4-fluoro-3-nitrophenyl)benzamide

C19H20FN3O6S — CID 46520259

IUPAC3-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(4-fluoro-3-nitrophenyl)benzamide
SMILESCC1CN(S(=O)(=O)c2cccc(C(=O)Nc3ccc(F)c([N+](=O)[O-])c3)c2)CC(C)O1
InChIInChI=1S/C19H20FN3O6S/c1-12-10-22(11-13(2)29-12)30(27,28)16-5-3-4-14(8-16)19(24)21-15-6-7-17(20)18(9-15)23(25)26/h3-9,12-13H,10-11H2,1-2H3,(H,21,24)
InChIKeyYJKPMEJPWCVLBT-UHFFFAOYSA-N
MW437.45 g/mol
LogP2.78
Rot. Bonds5

About 3-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(4-fluoro-3-nitrophenyl)benzamide

3-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(4-fluoro-3-nitrophenyl)benzamide (PubChem CID 46520259) has the molecular formula C19H20FN3O6S and a molecular weight of 437.45 g/mol. Its IUPAC name is 3-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(4-fluoro-3-nitrophenyl)benzamide.

Molecular Properties

Compound Name3-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(4-fluoro-3-nitrophenyl)benzamide
PubChem CID46520259
Molecular FormulaC19H20FN3O6S
Molecular Weight437.45 g/mol
Exact Mass437.11
IUPAC Name3-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(4-fluoro-3-nitrophenyl)benzamide
SMILESCC1CN(S(=O)(=O)c2cccc(C(=O)Nc3ccc(F)c([N+](=O)[O-])c3)c2)CC(C)O1
InChIInChI=1S/C19H20FN3O6S/c1-12-10-22(11-13(2)29-12)30(27,28)16-5-3-4-14(8-16)19(24)21-15-6-7-17(20)18(9-15)23(25)26/h3-9,12-13H,10-11H2,1-2H3,(H,21,24)
InChIKeyYJKPMEJPWCVLBT-UHFFFAOYSA-N
XLogP2.78
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.45
LogP ≤ 52.78
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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Related Compounds

3-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(3-nitrophenyl)benzamide
CID 46521653
N-(4-chlorophenyl)-3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide
CID 26087542
N-(3-chlorophenyl)-3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide
CID 40896256
N-(4-acetylphenyl)-3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide
CID 40790972
N-(3,5-dichlorophenyl)-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide
CID 17432441
N-(4-bromo-3-methylphenyl)-3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide
CID 41152859
N-(4-chloro-2-fluorophenyl)-3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide
CID 2078421
N-(1,3-benzodioxol-5-yl)-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide
CID 42905906
N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide
CID 40855456
N-(3-cyanophenyl)-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide
CID 55329273
N-(4-fluoro-3-nitrophenyl)-3-(propan-2-ylsulfamoyl)benzamide
CID 26696750
3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-(3-pyrrolidin-1-ylphenyl)benzamide
CID 51960229

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(4-fluoro-3-nitrophenyl)benzamide?
The IUPAC name of 3-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(4-fluoro-3-nitrophenyl)benzamide (CID 46520259) is 3-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(4-fluoro-3-nitrophenyl)benzamide.
What is the SMILES notation for 3-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(4-fluoro-3-nitrophenyl)benzamide?
The canonical SMILES for 3-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(4-fluoro-3-nitrophenyl)benzamide is CC1CN(S(=O)(=O)c2cccc(C(=O)Nc3ccc(F)c([N+](=O)[O-])c3)c2)CC(C)O1.
What is the InChIKey of 3-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(4-fluoro-3-nitrophenyl)benzamide?
The InChIKey is YJKPMEJPWCVLBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN3O6S/c1-12-10-22(11-13(2)29-12)30(27,28)16-5-3-4-14(8-16)19(24)21-15-6-7-17(20)18(9-15)23(25)26/h3-9,12-13H,10-11H2,1-2H3,(H,21,24).
What are the key properties of 3-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(4-fluoro-3-nitrophenyl)benzamide?
3-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(4-fluoro-3-nitrophenyl)benzamide has a molecular weight of 437.45 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(4-fluoro-3-nitrophenyl)benzamide is sourced from PubChem (CID 46520259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).