N-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ium-4-ylethyl]-4-methylsulfonylbenzamide

C20H24FN2O4S+ — CID 8008228

IUPACN-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ium-4-ylethyl]-4-methylsulfonylbenzamide
SMILESCS(=O)(=O)c1ccc(C(=O)NC[C@@H](c2ccc(F)cc2)[NH+]2CCOCC2)cc1
InChIInChI=1S/C20H23FN2O4S/c1-28(25,26)18-8-4-16(5-9-18)20(24)22-14-19(23-10-12-27-13-11-23)15-2-6-17(21)7-3-15/h2-9,19H,10-14H2,1H3,(H,22,24)/p+1/t19-/m0/s1
InChIKeyJZCFINVBBLMAKK-IBGZPJMESA-O
MW407.49 g/mol
LogP0.62
Rot. Bonds6

About N-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ium-4-ylethyl]-4-methylsulfonylbenzamide

N-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ium-4-ylethyl]-4-methylsulfonylbenzamide (PubChem CID 8008228) has the molecular formula C20H24FN2O4S+ and a molecular weight of 407.49 g/mol. Its IUPAC name is N-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ium-4-ylethyl]-4-methylsulfonylbenzamide.

Molecular Properties

Compound NameN-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ium-4-ylethyl]-4-methylsulfonylbenzamide
PubChem CID8008228
Molecular FormulaC20H24FN2O4S+
Molecular Weight407.49 g/mol
Exact Mass407.14
IUPAC NameN-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ium-4-ylethyl]-4-methylsulfonylbenzamide
SMILESCS(=O)(=O)c1ccc(C(=O)NC[C@@H](c2ccc(F)cc2)[NH+]2CCOCC2)cc1
InChIInChI=1S/C20H23FN2O4S/c1-28(25,26)18-8-4-16(5-9-18)20(24)22-14-19(23-10-12-27-13-11-23)15-2-6-17(21)7-3-15/h2-9,19H,10-14H2,1H3,(H,22,24)/p+1/t19-/m0/s1
InChIKeyJZCFINVBBLMAKK-IBGZPJMESA-O
XLogP0.62
TPSA76.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.49
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ium-4-ylethyl]-4-fluorobenzamide
CID 7285695
2-fluoro-N-[(2S)-2-(4-fluorophenyl)-2-morpholin-4-ium-4-ylethyl]benzamide
CID 2311589
2-fluoro-N-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ium-4-ylethyl]benzamide
CID 6595995
N-[(2S)-2-(furan-2-yl)-2-piperidin-1-ium-1-ylethyl]-4-methylsulfonylbenzamide
CID 2481597
2-chloro-N-[(2S)-2-(4-fluorophenyl)-2-morpholin-4-ium-4-ylethyl]pyridine-3-carboxamide
CID 2313698
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]benzamide
CID 7496843
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]-4-methoxybenzamide
CID 7496626
N-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ium-4-ylethyl]-2-methoxy-4-methylsulfanylbenzamide
CID 8000207
N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]-4-fluorobenzamide
CID 7285932
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]-2,6-difluorobenzamide
CID 7496714
N-[(2R)-2-(4-methoxyphenyl)-2-morpholin-4-ium-4-ylethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 9460751
4-(2,5-dimethylthiophen-3-yl)-N-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ium-4-ylethyl]-4-oxobutanamide
CID 8890852

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ium-4-ylethyl]-4-methylsulfonylbenzamide?
The IUPAC name of N-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ium-4-ylethyl]-4-methylsulfonylbenzamide (CID 8008228) is N-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ium-4-ylethyl]-4-methylsulfonylbenzamide.
What is the SMILES notation for N-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ium-4-ylethyl]-4-methylsulfonylbenzamide?
The canonical SMILES for N-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ium-4-ylethyl]-4-methylsulfonylbenzamide is CS(=O)(=O)c1ccc(C(=O)NC[C@@H](c2ccc(F)cc2)[NH+]2CCOCC2)cc1.
What is the InChIKey of N-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ium-4-ylethyl]-4-methylsulfonylbenzamide?
The InChIKey is JZCFINVBBLMAKK-IBGZPJMESA-O. The full InChI is InChI=1S/C20H23FN2O4S/c1-28(25,26)18-8-4-16(5-9-18)20(24)22-14-19(23-10-12-27-13-11-23)15-2-6-17(21)7-3-15/h2-9,19H,10-14H2,1H3,(H,22,24)/p+1/t19-/m0/s1.
What are the key properties of N-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ium-4-ylethyl]-4-methylsulfonylbenzamide?
N-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ium-4-ylethyl]-4-methylsulfonylbenzamide has a molecular weight of 407.49 g/mol, XLogP of 0.62, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ium-4-ylethyl]-4-methylsulfonylbenzamide is sourced from PubChem (CID 8008228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).