N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetamide

C20H23N3O8S — CID 133165116

IUPACN-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetamide
SMILESCOc1ccc([N+](=O)[O-])cc1N(CC(=O)NC(C)c1ccc2c(c1)OCCO2)S(C)(=O)=O
InChIInChI=1S/C20H23N3O8S/c1-13(14-4-6-18-19(10-14)31-9-8-30-18)21-20(24)12-22(32(3,27)28)16-11-15(23(25)26)5-7-17(16)29-2/h4-7,10-11,13H,8-9,12H2,1-3H3,(H,21,24)
InChIKeyXSMHNFSMLXBUCF-UHFFFAOYSA-N
MW465.48 g/mol
LogP2.02
Rot. Bonds8

About N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetamide

N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetamide (PubChem CID 133165116) has the molecular formula C20H23N3O8S and a molecular weight of 465.48 g/mol. Its IUPAC name is N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetamide.

Molecular Properties

Compound NameN-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetamide
PubChem CID133165116
Molecular FormulaC20H23N3O8S
Molecular Weight465.48 g/mol
Exact Mass465.12
IUPAC NameN-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetamide
SMILESCOc1ccc([N+](=O)[O-])cc1N(CC(=O)NC(C)c1ccc2c(c1)OCCO2)S(C)(=O)=O
InChIInChI=1S/C20H23N3O8S/c1-13(14-4-6-18-19(10-14)31-9-8-30-18)21-20(24)12-22(32(3,27)28)16-11-15(23(25)26)5-7-17(16)29-2/h4-7,10-11,13H,8-9,12H2,1-3H3,(H,21,24)
InChIKeyXSMHNFSMLXBUCF-UHFFFAOYSA-N
XLogP2.02
TPSA137.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.48
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-[(1R)-1-(4-methoxyphenyl)ethyl]acetamide
CID 92686108
2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-propan-2-ylacetamide
CID 5000921
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(2,4-dimethoxy-N-methylsulfonylanilino)acetamide
CID 125063558
N-[(2S)-butan-2-yl]-2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetamide
CID 124550853
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-(2-methyl-N-methylsulfonyl-5-nitroanilino)butanamide
CID 133230564
N-[1-(2,4-dimethylphenyl)ethyl]-2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetamide
CID 43898624
2-[N-(benzenesulfonyl)-2-methoxyanilino]-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide
CID 133164973
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(3,5-dimethyl-N-methylsulfonylanilino)acetamide
CID 125063454
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)acetamide
CID 133165053
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide
CID 133230550
N-[(1R)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]-4-(2-methoxy-N-methylsulfonyl-5-nitroanilino)butanamide
CID 125083696
2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide
CID 133164974

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetamide?
The IUPAC name of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetamide (CID 133165116) is N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetamide.
What is the SMILES notation for N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetamide?
The canonical SMILES for N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetamide is COc1ccc([N+](=O)[O-])cc1N(CC(=O)NC(C)c1ccc2c(c1)OCCO2)S(C)(=O)=O.
What is the InChIKey of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetamide?
The InChIKey is XSMHNFSMLXBUCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O8S/c1-13(14-4-6-18-19(10-14)31-9-8-30-18)21-20(24)12-22(32(3,27)28)16-11-15(23(25)26)5-7-17(16)29-2/h4-7,10-11,13H,8-9,12H2,1-3H3,(H,21,24).
What are the key properties of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetamide?
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetamide has a molecular weight of 465.48 g/mol, XLogP of 2.02, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetamide is sourced from PubChem (CID 133165116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).