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

C23H31N2O2S+ — CID 8786981

IUPAC2-(2,4-dimethylphenyl)sulfanyl-N-[(1R,2S)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]acetamide
SMILESCc1ccc(SCC(=O)N[C@@H](C)[C@@H](c2ccccc2)[NH+]2CCOCC2)c(C)c1
InChIInChI=1S/C23H30N2O2S/c1-17-9-10-21(18(2)15-17)28-16-22(26)24-19(3)23(20-7-5-4-6-8-20)25-11-13-27-14-12-25/h4-10,15,19,23H,11-14,16H2,1-3H3,(H,24,26)/p+1/t19-,23-/m0/s1
InChIKeyWTBSZITZESLNTR-CVDCTZTESA-O
MW399.58 g/mol
LogP2.56
Rot. Bonds7

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

2-(2,4-dimethylphenyl)sulfanyl-N-[(1R,2S)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]acetamide (PubChem CID 8786981) has the molecular formula C23H31N2O2S+ and a molecular weight of 399.58 g/mol. Its IUPAC name is 2-(2,4-dimethylphenyl)sulfanyl-N-[(1R,2S)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]acetamide.

Molecular Properties

Compound Name2-(2,4-dimethylphenyl)sulfanyl-N-[(1R,2S)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]acetamide
PubChem CID8786981
Molecular FormulaC23H31N2O2S+
Molecular Weight399.58 g/mol
Exact Mass399.21
IUPAC Name2-(2,4-dimethylphenyl)sulfanyl-N-[(1R,2S)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]acetamide
SMILESCc1ccc(SCC(=O)N[C@@H](C)[C@@H](c2ccccc2)[NH+]2CCOCC2)c(C)c1
InChIInChI=1S/C23H30N2O2S/c1-17-9-10-21(18(2)15-17)28-16-22(26)24-19(3)23(20-7-5-4-6-8-20)25-11-13-27-14-12-25/h4-10,15,19,23H,11-14,16H2,1-3H3,(H,24,26)/p+1/t19-,23-/m0/s1
InChIKeyWTBSZITZESLNTR-CVDCTZTESA-O
XLogP2.56
TPSA42.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.58
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dimethylphenyl)sulfanyl-N-[(1R,2S)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]acetamide?
The IUPAC name of 2-(2,4-dimethylphenyl)sulfanyl-N-[(1R,2S)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]acetamide (CID 8786981) is 2-(2,4-dimethylphenyl)sulfanyl-N-[(1R,2S)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]acetamide.
What is the SMILES notation for 2-(2,4-dimethylphenyl)sulfanyl-N-[(1R,2S)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]acetamide?
The canonical SMILES for 2-(2,4-dimethylphenyl)sulfanyl-N-[(1R,2S)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]acetamide is Cc1ccc(SCC(=O)N[C@@H](C)[C@@H](c2ccccc2)[NH+]2CCOCC2)c(C)c1.
What is the InChIKey of 2-(2,4-dimethylphenyl)sulfanyl-N-[(1R,2S)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]acetamide?
The InChIKey is WTBSZITZESLNTR-CVDCTZTESA-O. The full InChI is InChI=1S/C23H30N2O2S/c1-17-9-10-21(18(2)15-17)28-16-22(26)24-19(3)23(20-7-5-4-6-8-20)25-11-13-27-14-12-25/h4-10,15,19,23H,11-14,16H2,1-3H3,(H,24,26)/p+1/t19-,23-/m0/s1.
What are the key properties of 2-(2,4-dimethylphenyl)sulfanyl-N-[(1R,2S)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]acetamide?
2-(2,4-dimethylphenyl)sulfanyl-N-[(1R,2S)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]acetamide has a molecular weight of 399.58 g/mol, XLogP of 2.56, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dimethylphenyl)sulfanyl-N-[(1R,2S)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]acetamide is sourced from PubChem (CID 8786981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).