N-(1,3-benzodioxol-5-yl)-2-phenylsulfanylacetamide

C15H13NO3S — CID 817626

IUPACN-(1,3-benzodioxol-5-yl)-2-phenylsulfanylacetamide
SMILESO=C(CSc1ccccc1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C15H13NO3S/c17-15(9-20-12-4-2-1-3-5-12)16-11-6-7-13-14(8-11)19-10-18-13/h1-8H,9-10H2,(H,16,17)
InChIKeyNSBXGVZRXFWJHO-UHFFFAOYSA-N
MW287.34 g/mol
LogP3.15
Rot. Bonds4

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

N-(1,3-benzodioxol-5-yl)-2-phenylsulfanylacetamide (PubChem CID 817626) has the molecular formula C15H13NO3S and a molecular weight of 287.34 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-phenylsulfanylacetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-phenylsulfanylacetamide
PubChem CID817626
Molecular FormulaC15H13NO3S
Molecular Weight287.34 g/mol
Exact Mass287.06
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-phenylsulfanylacetamide
SMILESO=C(CSc1ccccc1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C15H13NO3S/c17-15(9-20-12-4-2-1-3-5-12)16-11-6-7-13-14(8-11)19-10-18-13/h1-8H,9-10H2,(H,16,17)
InChIKeyNSBXGVZRXFWJHO-UHFFFAOYSA-N
XLogP3.15
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2H-1,3-Benzodioxol-5-yl)-2-chloroacetamide
CID 735851
N-(2H-1,3-Benzodioxol-5-yl)acetamide
CID 98688
CID 304849
CID 304849
N-(3,4-dimethoxyphenyl)thiophene-2-carboxamide
CID 670502
N-(Benzo[d][1,3]dioxol-5-yl)thiophene-2-carboxamide
CID 692194
N-(1,3-benzodioxol-5-yl)-2-benzylsulfonylacetamide
CID 970896
N-(1,3-benzodioxol-5-yl)-2-ethylsulfanylbenzamide
CID 1094117
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenylsulfanylacetamide
CID 2121892
N-1,3-benzodioxol-5-yl-2-(methylthio)benzamide
CID 2227233
N-(1,3-benzodioxol-5-yl)-2-thiophen-3-ylacetamide
CID 2478312
N-(1,3-benzodioxol-5-yl)-3-(4-bromophenyl)sulfonylpropanamide
CID 4104620
N-(2H-benzo[3,4-d]1,3-dioxolan-5-yl)cyclopropylcarboxamide
CID 4347170

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-phenylsulfanylacetamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-phenylsulfanylacetamide (CID 817626) is N-(1,3-benzodioxol-5-yl)-2-phenylsulfanylacetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-phenylsulfanylacetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-phenylsulfanylacetamide is O=C(CSc1ccccc1)Nc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-phenylsulfanylacetamide?
The InChIKey is NSBXGVZRXFWJHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO3S/c17-15(9-20-12-4-2-1-3-5-12)16-11-6-7-13-14(8-11)19-10-18-13/h1-8H,9-10H2,(H,16,17).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-phenylsulfanylacetamide?
N-(1,3-benzodioxol-5-yl)-2-phenylsulfanylacetamide has a molecular weight of 287.34 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-phenylsulfanylacetamide is sourced from PubChem (CID 817626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).