N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide

C19H20N2O6S — CID 56580103

IUPACN-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide
SMILESCOc1ccc(CSCC(=O)NCc2cccc3c2OCCO3)cc1[N+](=O)[O-]
InChIInChI=1S/C19H20N2O6S/c1-25-16-6-5-13(9-15(16)21(23)24)11-28-12-18(22)20-10-14-3-2-4-17-19(14)27-8-7-26-17/h2-6,9H,7-8,10-12H2,1H3,(H,20,22)
InChIKeySMWNQVXBQYOJPX-UHFFFAOYSA-N
MW404.44 g/mol
LogP2.92
Rot. Bonds8

About N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide

N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide (PubChem CID 56580103) has the molecular formula C19H20N2O6S and a molecular weight of 404.44 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide
PubChem CID56580103
Molecular FormulaC19H20N2O6S
Molecular Weight404.44 g/mol
Exact Mass404.10
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide
SMILESCOc1ccc(CSCC(=O)NCc2cccc3c2OCCO3)cc1[N+](=O)[O-]
InChIInChI=1S/C19H20N2O6S/c1-25-16-6-5-13(9-15(16)21(23)24)11-28-12-18(22)20-10-14-3-2-4-17-19(14)27-8-7-26-17/h2-6,9H,7-8,10-12H2,1H3,(H,20,22)
InChIKeySMWNQVXBQYOJPX-UHFFFAOYSA-N
XLogP2.92
TPSA99.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.44
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]acetamide
CID 56517207
2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]acetamide
CID 55712050
2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]acetamide
CID 55972443
2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]acetamide
CID 55608594
N-(3-amino-2-methylpropyl)-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide;hydrochloride
CID 119997031
2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-(3-phenylmethoxypropyl)acetamide
CID 46546116
N-(1,1-diphenylethyl)-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide
CID 56522638
2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-(3-methylsulfanylphenyl)acetamide
CID 46686164
N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide
CID 55606419
N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide
CID 120888823
2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-(piperidin-3-ylmethyl)acetamide
CID 119460070
2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]acetamide
CID 55992238

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide (CID 56580103) is N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide is COc1ccc(CSCC(=O)NCc2cccc3c2OCCO3)cc1[N+](=O)[O-].
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide?
The InChIKey is SMWNQVXBQYOJPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O6S/c1-25-16-6-5-13(9-15(16)21(23)24)11-28-12-18(22)20-10-14-3-2-4-17-19(14)27-8-7-26-17/h2-6,9H,7-8,10-12H2,1H3,(H,20,22).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide?
N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide has a molecular weight of 404.44 g/mol, XLogP of 2.92, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide is sourced from PubChem (CID 56580103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).