N-(1,3-benzodioxol-5-yl)-2-(2-phenoxyethylsulfanyl)acetamide

C17H17NO4S — CID 4794988

IUPACN-(1,3-benzodioxol-5-yl)-2-(2-phenoxyethylsulfanyl)acetamide
SMILESO=C(CSCCOc1ccccc1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C17H17NO4S/c19-17(11-23-9-8-20-14-4-2-1-3-5-14)18-13-6-7-15-16(10-13)22-12-21-15/h1-7,10H,8-9,11-12H2,(H,18,19)
InChIKeyJFHBZRDONWITNO-UHFFFAOYSA-N
MW331.39 g/mol
LogP3.17
Rot. Bonds7

About N-(1,3-benzodioxol-5-yl)-2-(2-phenoxyethylsulfanyl)acetamide

N-(1,3-benzodioxol-5-yl)-2-(2-phenoxyethylsulfanyl)acetamide (PubChem CID 4794988) has the molecular formula C17H17NO4S and a molecular weight of 331.39 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-(2-phenoxyethylsulfanyl)acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-(2-phenoxyethylsulfanyl)acetamide
PubChem CID4794988
Molecular FormulaC17H17NO4S
Molecular Weight331.39 g/mol
Exact Mass331.09
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-(2-phenoxyethylsulfanyl)acetamide
SMILESO=C(CSCCOc1ccccc1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C17H17NO4S/c19-17(11-23-9-8-20-14-4-2-1-3-5-14)18-13-6-7-15-16(10-13)22-12-21-15/h1-7,10H,8-9,11-12H2,(H,18,19)
InChIKeyJFHBZRDONWITNO-UHFFFAOYSA-N
XLogP3.17
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpropanoate
CID 8785432
N-(1,3-benzodioxol-5-yl)-2-[2-(dimethylamino)ethylsulfanyl]acetamide
CID 134064800
N-(1,3-benzodioxol-5-yl)-2-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanylacetamide
CID 9457994
N-(1,3-benzodioxol-5-yl)-2-methylsulfanylacetamide
CID 8700974
N-(1,3-benzodioxol-5-yl)-2-(4-phenoxyanilino)acetamide
CID 109010719
(2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-phenoxyethylsulfanyl)propanamide
CID 32513261
N-(1,3-benzodioxol-5-yl)-1-(3-phenoxypropyl)piperidine-4-carboxamide
CID 17414500
N-(1,3-benzodioxol-5-yl)-2-pyridin-3-yloxyacetamide
CID 110863204
2-amino-N-(1,3-benzodioxol-5-yl)acetamide
CID 22690417
2-(2-aminophenyl)sulfanyl-N-(1,3-benzodioxol-5-yl)acetamide
CID 859487
N-(1,3-benzodioxol-5-yl)-2-[(5E)-2,4-dioxo-5-[[4-(2-phenoxyethoxy)phenyl]methylidene]-1,3-thiazolidin-3-yl]acetamide
CID 126163618
N-(1,3-benzodioxol-5-yl)-2-[(2-phenoxyacetyl)amino]propanamide
CID 4789688

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-(2-phenoxyethylsulfanyl)acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-(2-phenoxyethylsulfanyl)acetamide (CID 4794988) is N-(1,3-benzodioxol-5-yl)-2-(2-phenoxyethylsulfanyl)acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-(2-phenoxyethylsulfanyl)acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-(2-phenoxyethylsulfanyl)acetamide is O=C(CSCCOc1ccccc1)Nc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-(2-phenoxyethylsulfanyl)acetamide?
The InChIKey is JFHBZRDONWITNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO4S/c19-17(11-23-9-8-20-14-4-2-1-3-5-14)18-13-6-7-15-16(10-13)22-12-21-15/h1-7,10H,8-9,11-12H2,(H,18,19).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-(2-phenoxyethylsulfanyl)acetamide?
N-(1,3-benzodioxol-5-yl)-2-(2-phenoxyethylsulfanyl)acetamide has a molecular weight of 331.39 g/mol, XLogP of 3.17, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-(2-phenoxyethylsulfanyl)acetamide is sourced from PubChem (CID 4794988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).