2-(2,4-difluorophenyl)sulfanyl-N-[(1R,2R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]acetamide

C21H25F2N2O2S+ — CID 8771179

IUPAC2-(2,4-difluorophenyl)sulfanyl-N-[(1R,2R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]acetamide
SMILESC[C@@H](NC(=O)CSc1ccc(F)cc1F)[C@@H](c1ccccc1)[NH+]1CCOCC1
InChIInChI=1S/C21H24F2N2O2S/c1-15(24-20(26)14-28-19-8-7-17(22)13-18(19)23)21(16-5-3-2-4-6-16)25-9-11-27-12-10-25/h2-8,13,15,21H,9-12,14H2,1H3,(H,24,26)/p+1/t15-,21+/m1/s1
InChIKeyZGWMQLABYAHPEV-VFNWGFHPSA-O
MW407.51 g/mol
LogP2.22
Rot. Bonds7

About 2-(2,4-difluorophenyl)sulfanyl-N-[(1R,2R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]acetamide

2-(2,4-difluorophenyl)sulfanyl-N-[(1R,2R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]acetamide (PubChem CID 8771179) has the molecular formula C21H25F2N2O2S+ and a molecular weight of 407.51 g/mol. Its IUPAC name is 2-(2,4-difluorophenyl)sulfanyl-N-[(1R,2R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]acetamide.

Molecular Properties

Compound Name2-(2,4-difluorophenyl)sulfanyl-N-[(1R,2R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]acetamide
PubChem CID8771179
Molecular FormulaC21H25F2N2O2S+
Molecular Weight407.51 g/mol
Exact Mass407.16
IUPAC Name2-(2,4-difluorophenyl)sulfanyl-N-[(1R,2R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]acetamide
SMILESC[C@@H](NC(=O)CSc1ccc(F)cc1F)[C@@H](c1ccccc1)[NH+]1CCOCC1
InChIInChI=1S/C21H24F2N2O2S/c1-15(24-20(26)14-28-19-8-7-17(22)13-18(19)23)21(16-5-3-2-4-6-16)25-9-11-27-12-10-25/h2-8,13,15,21H,9-12,14H2,1H3,(H,24,26)/p+1/t15-,21+/m1/s1
InChIKeyZGWMQLABYAHPEV-VFNWGFHPSA-O
XLogP2.22
TPSA42.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2,4-difluorophenyl)sulfanyl-N-[(1R,2S)-1-morpholin-4-yl-1-phenylpropan-2-yl]acetamide
CID 8771178
2-(4-methoxyphenyl)sulfanyl-N-[(1S,2S)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]acetamide
CID 8908519
2-(4-methylpiperidin-1-ium-1-yl)-N-[(1S,2S)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]acetamide
CID 8558211
2-(2,4-difluorophenyl)sulfanyl-N-[(R)-(4-methoxyphenyl)-phenylmethyl]acetamide
CID 9046695
1-[(1S,2R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]-3-phenylurea
CID 2325919
4-chloro-N-[(1R,2R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]benzamide
CID 2328030
(2S)-2-[[2-(2,4-difluorophenyl)sulfanylacetyl]amino]-4-methylpentanoic acid
CID 61155164
2-(2,4-difluorophenyl)sulfanyl-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide
CID 9046433
(2R)-2-[[2-(2,4-difluorophenyl)sulfanylacetyl]amino]-3,3-dimethylbutanoic acid
CID 103926709
2-[[2-(2,4-difluorophenyl)sulfanylacetyl]amino]-3-methylpentanoic acid
CID 43241590
2-(2,4-difluorophenyl)sulfanyl-N-[(2R)-1-hydroxybutan-2-yl]acetamide
CID 103919914
2-(2,4-difluorophenyl)sulfanyl-N-[(2R)-1-methoxypropan-2-yl]acetamide
CID 94805815

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorophenyl)sulfanyl-N-[(1R,2R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]acetamide?
The IUPAC name of 2-(2,4-difluorophenyl)sulfanyl-N-[(1R,2R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]acetamide (CID 8771179) is 2-(2,4-difluorophenyl)sulfanyl-N-[(1R,2R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]acetamide.
What is the SMILES notation for 2-(2,4-difluorophenyl)sulfanyl-N-[(1R,2R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]acetamide?
The canonical SMILES for 2-(2,4-difluorophenyl)sulfanyl-N-[(1R,2R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]acetamide is C[C@@H](NC(=O)CSc1ccc(F)cc1F)[C@@H](c1ccccc1)[NH+]1CCOCC1.
What is the InChIKey of 2-(2,4-difluorophenyl)sulfanyl-N-[(1R,2R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]acetamide?
The InChIKey is ZGWMQLABYAHPEV-VFNWGFHPSA-O. The full InChI is InChI=1S/C21H24F2N2O2S/c1-15(24-20(26)14-28-19-8-7-17(22)13-18(19)23)21(16-5-3-2-4-6-16)25-9-11-27-12-10-25/h2-8,13,15,21H,9-12,14H2,1H3,(H,24,26)/p+1/t15-,21+/m1/s1.
What are the key properties of 2-(2,4-difluorophenyl)sulfanyl-N-[(1R,2R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]acetamide?
2-(2,4-difluorophenyl)sulfanyl-N-[(1R,2R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]acetamide has a molecular weight of 407.51 g/mol, XLogP of 2.22, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-difluorophenyl)sulfanyl-N-[(1R,2R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]acetamide is sourced from PubChem (CID 8771179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).