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

C21H26FN2O3S+ — CID 8000207

IUPACN-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ium-4-ylethyl]-2-methoxy-4-methylsulfanylbenzamide
SMILESCOc1cc(SC)ccc1C(=O)NC[C@@H](c1ccc(F)cc1)[NH+]1CCOCC1
InChIInChI=1S/C21H25FN2O3S/c1-26-20-13-17(28-2)7-8-18(20)21(25)23-14-19(24-9-11-27-12-10-24)15-3-5-16(22)6-4-15/h3-8,13,19H,9-12,14H2,1-2H3,(H,23,25)/p+1/t19-/m0/s1
InChIKeyLFQYRKBSPIVXIH-IBGZPJMESA-O
MW405.52 g/mol
LogP1.94
Rot. Bonds7

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

N-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ium-4-ylethyl]-2-methoxy-4-methylsulfanylbenzamide (PubChem CID 8000207) has the molecular formula C21H26FN2O3S+ and a molecular weight of 405.52 g/mol. Its IUPAC name is N-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ium-4-ylethyl]-2-methoxy-4-methylsulfanylbenzamide.

Molecular Properties

Compound NameN-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ium-4-ylethyl]-2-methoxy-4-methylsulfanylbenzamide
PubChem CID8000207
Molecular FormulaC21H26FN2O3S+
Molecular Weight405.52 g/mol
Exact Mass405.16
IUPAC NameN-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ium-4-ylethyl]-2-methoxy-4-methylsulfanylbenzamide
SMILESCOc1cc(SC)ccc1C(=O)NC[C@@H](c1ccc(F)cc1)[NH+]1CCOCC1
InChIInChI=1S/C21H25FN2O3S/c1-26-20-13-17(28-2)7-8-18(20)21(25)23-14-19(24-9-11-27-12-10-24)15-3-5-16(22)6-4-15/h3-8,13,19H,9-12,14H2,1-2H3,(H,23,25)/p+1/t19-/m0/s1
InChIKeyLFQYRKBSPIVXIH-IBGZPJMESA-O
XLogP1.94
TPSA52.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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
(E)-3-(3,4-dimethoxyphenyl)-N-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ium-4-ylethyl]prop-2-enamide
CID 2311906
2-chloro-N-[(2S)-2-(4-fluorophenyl)-2-morpholin-4-ium-4-ylethyl]pyridine-3-carboxamide
CID 2313698
N-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ium-4-ylethyl]-4-methylsulfonylbenzamide
CID 8008228
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-2,4-dimethoxybenzamide
CID 7496469
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]-2-(4-fluorophenyl)acetamide
CID 7496720
2-methoxy-4-methylsulfanyl-N-propylbenzamide
CID 2271058
N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ium-4-ylethyl]-4-fluorobenzamide
CID 7285695
4-(2,5-dimethylthiophen-3-yl)-N-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ium-4-ylethyl]-4-oxobutanamide
CID 8890852
1-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ium-4-ylethyl]-3-(3-methoxyphenyl)thiourea
CID 8684221
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]-2,6-difluorobenzamide
CID 7496714

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ium-4-ylethyl]-2-methoxy-4-methylsulfanylbenzamide?
The IUPAC name of N-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ium-4-ylethyl]-2-methoxy-4-methylsulfanylbenzamide (CID 8000207) is N-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ium-4-ylethyl]-2-methoxy-4-methylsulfanylbenzamide.
What is the SMILES notation for N-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ium-4-ylethyl]-2-methoxy-4-methylsulfanylbenzamide?
The canonical SMILES for N-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ium-4-ylethyl]-2-methoxy-4-methylsulfanylbenzamide is COc1cc(SC)ccc1C(=O)NC[C@@H](c1ccc(F)cc1)[NH+]1CCOCC1.
What is the InChIKey of N-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ium-4-ylethyl]-2-methoxy-4-methylsulfanylbenzamide?
The InChIKey is LFQYRKBSPIVXIH-IBGZPJMESA-O. The full InChI is InChI=1S/C21H25FN2O3S/c1-26-20-13-17(28-2)7-8-18(20)21(25)23-14-19(24-9-11-27-12-10-24)15-3-5-16(22)6-4-15/h3-8,13,19H,9-12,14H2,1-2H3,(H,23,25)/p+1/t19-/m0/s1.
What are the key properties of N-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ium-4-ylethyl]-2-methoxy-4-methylsulfanylbenzamide?
N-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ium-4-ylethyl]-2-methoxy-4-methylsulfanylbenzamide has a molecular weight of 405.52 g/mol, XLogP of 1.94, 7 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]-2-methoxy-4-methylsulfanylbenzamide is sourced from PubChem (CID 8000207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).