3-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]benzamide

C22H27FN2O4S2 — CID 55381533

IUPAC3-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]benzamide
SMILESCC1CN(S(=O)(=O)c2cccc(C(=O)NCCSCc3ccccc3F)c2)CC(C)O1
InChIInChI=1S/C22H27FN2O4S2/c1-16-13-25(14-17(2)29-16)31(27,28)20-8-5-7-18(12-20)22(26)24-10-11-30-15-19-6-3-4-9-21(19)23/h3-9,12,16-17H,10-11,13-15H2,1-2H3,(H,24,26)
InChIKeyMLTQAZDEPQBTEB-UHFFFAOYSA-N
MW466.60 g/mol
LogP3.29
Rot. Bonds8

About 3-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]benzamide

3-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]benzamide (PubChem CID 55381533) has the molecular formula C22H27FN2O4S2 and a molecular weight of 466.60 g/mol. Its IUPAC name is 3-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]benzamide.

Molecular Properties

Compound Name3-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]benzamide
PubChem CID55381533
Molecular FormulaC22H27FN2O4S2
Molecular Weight466.60 g/mol
Exact Mass466.14
IUPAC Name3-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]benzamide
SMILESCC1CN(S(=O)(=O)c2cccc(C(=O)NCCSCc3ccccc3F)c2)CC(C)O1
InChIInChI=1S/C22H27FN2O4S2/c1-16-13-25(14-17(2)29-16)31(27,28)20-8-5-7-18(12-20)22(26)24-10-11-30-15-19-6-3-4-9-21(19)23/h3-9,12,16-17H,10-11,13-15H2,1-2H3,(H,24,26)
InChIKeyMLTQAZDEPQBTEB-UHFFFAOYSA-N
XLogP3.29
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.60
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-(2-hydroxyethyl)benzamide
CID 2330706
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide
CID 46653351
3-(dimethylsulfamoyl)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]benzamide
CID 51196838
3-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(2-phenoxyethyl)benzamide
CID 4884718
3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-(2-ethylphenyl)benzamide
CID 8839491
3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-[2-(2-ethylanilino)-2-oxoethyl]benzamide
CID 26905232
N-[2-(4-chlorophenoxy)ethyl]-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide
CID 43027985
N-cyclopropyl-3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide
CID 26693977
N-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide
CID 55629229
3-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(2-hydroxy-2-phenylethyl)benzamide
CID 55370203
3-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(2-phenylpropyl)benzamide
CID 43010790
3-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(4-morpholin-4-ylbutyl)benzamide
CID 55742045

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]benzamide?
The IUPAC name of 3-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]benzamide (CID 55381533) is 3-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]benzamide.
What is the SMILES notation for 3-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]benzamide?
The canonical SMILES for 3-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]benzamide is CC1CN(S(=O)(=O)c2cccc(C(=O)NCCSCc3ccccc3F)c2)CC(C)O1.
What is the InChIKey of 3-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]benzamide?
The InChIKey is MLTQAZDEPQBTEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN2O4S2/c1-16-13-25(14-17(2)29-16)31(27,28)20-8-5-7-18(12-20)22(26)24-10-11-30-15-19-6-3-4-9-21(19)23/h3-9,12,16-17H,10-11,13-15H2,1-2H3,(H,24,26).
What are the key properties of 3-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]benzamide?
3-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]benzamide has a molecular weight of 466.60 g/mol, XLogP of 3.29, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]benzamide is sourced from PubChem (CID 55381533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).