2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-(3-phenylmethoxypropyl)acetamide

C20H24N2O5S — CID 46546116

IUPAC2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-(3-phenylmethoxypropyl)acetamide
SMILESCOc1ccc(CSCC(=O)NCCCOCc2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H24N2O5S/c1-26-19-9-8-17(12-18(19)22(24)25)14-28-15-20(23)21-10-5-11-27-13-16-6-3-2-4-7-16/h2-4,6-9,12H,5,10-11,13-15H2,1H3,(H,21,23)
InChIKeyMIOKHUGFXPETAG-UHFFFAOYSA-N
MW404.49 g/mol
LogP3.56
Rot. Bonds12

About 2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-(3-phenylmethoxypropyl)acetamide

2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-(3-phenylmethoxypropyl)acetamide (PubChem CID 46546116) has the molecular formula C20H24N2O5S and a molecular weight of 404.49 g/mol. Its IUPAC name is 2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-(3-phenylmethoxypropyl)acetamide.

Molecular Properties

Compound Name2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-(3-phenylmethoxypropyl)acetamide
PubChem CID46546116
Molecular FormulaC20H24N2O5S
Molecular Weight404.49 g/mol
Exact Mass404.14
IUPAC Name2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-(3-phenylmethoxypropyl)acetamide
SMILESCOc1ccc(CSCC(=O)NCCCOCc2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H24N2O5S/c1-26-19-9-8-17(12-18(19)22(24)25)14-28-15-20(23)21-10-5-11-27-13-16-6-3-2-4-7-16/h2-4,6-9,12H,5,10-11,13-15H2,1H3,(H,21,23)
InChIKeyMIOKHUGFXPETAG-UHFFFAOYSA-N
XLogP3.56
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(1,1-diphenylethyl)-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide
CID 56522638
N-benzyl-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-propan-2-ylacetamide
CID 39117300
N-(3-amino-2-methylpropyl)-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide;hydrochloride
CID 119997031
2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]acetamide
CID 55992238
N-(3-amino-3-oxopropyl)-2-[[2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetyl]amino]benzamide
CID 56573342
2-cyclopropyl-2-[[2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetyl]amino]acetic acid
CID 119213141
(2S,3S)-2-[[2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetyl]amino]-3-methylpentanoic acid
CID 119193744
N-benzyl-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-phenylacetamide
CID 55605979
2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]acetamide
CID 56517207
N'-[2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetyl]-2,5-dimethyl-1-phenylpyrrole-3-carbohydrazide
CID 55616765
2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]acetamide
CID 55712050
N-[2-(2-cyano-3-fluoroanilino)ethyl]-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide
CID 55972235

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-(3-phenylmethoxypropyl)acetamide?
The IUPAC name of 2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-(3-phenylmethoxypropyl)acetamide (CID 46546116) is 2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-(3-phenylmethoxypropyl)acetamide.
What is the SMILES notation for 2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-(3-phenylmethoxypropyl)acetamide?
The canonical SMILES for 2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-(3-phenylmethoxypropyl)acetamide is COc1ccc(CSCC(=O)NCCCOCc2ccccc2)cc1[N+](=O)[O-].
What is the InChIKey of 2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-(3-phenylmethoxypropyl)acetamide?
The InChIKey is MIOKHUGFXPETAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O5S/c1-26-19-9-8-17(12-18(19)22(24)25)14-28-15-20(23)21-10-5-11-27-13-16-6-3-2-4-7-16/h2-4,6-9,12H,5,10-11,13-15H2,1H3,(H,21,23).
What are the key properties of 2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-(3-phenylmethoxypropyl)acetamide?
2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-(3-phenylmethoxypropyl)acetamide has a molecular weight of 404.49 g/mol, XLogP of 3.56, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-(3-phenylmethoxypropyl)acetamide is sourced from PubChem (CID 46546116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).