2-[(R)-(7-chloro-1,3-benzodioxol-5-yl)methylsulfinyl]-N-propylacetamide

C13H16ClNO4S — CID 39992121

IUPAC2-[(R)-(7-chloro-1,3-benzodioxol-5-yl)methylsulfinyl]-N-propylacetamide
SMILESCCCNC(=O)C[S@](=O)Cc1cc(Cl)c2c(c1)OCO2
InChIInChI=1S/C13H16ClNO4S/c1-2-3-15-12(16)7-20(17)6-9-4-10(14)13-11(5-9)18-8-19-13/h4-5H,2-3,6-8H2,1H3,(H,15,16)/t20-/m1/s1
InChIKeyJMEPUSJSUYRZAZ-HXUWFJFHSA-N
MW317.79 g/mol
LogP1.84
Rot. Bonds6

About 2-[(R)-(7-chloro-1,3-benzodioxol-5-yl)methylsulfinyl]-N-propylacetamide

2-[(R)-(7-chloro-1,3-benzodioxol-5-yl)methylsulfinyl]-N-propylacetamide (PubChem CID 39992121) has the molecular formula C13H16ClNO4S and a molecular weight of 317.79 g/mol. Its IUPAC name is 2-[(R)-(7-chloro-1,3-benzodioxol-5-yl)methylsulfinyl]-N-propylacetamide.

Molecular Properties

Compound Name2-[(R)-(7-chloro-1,3-benzodioxol-5-yl)methylsulfinyl]-N-propylacetamide
PubChem CID39992121
Molecular FormulaC13H16ClNO4S
Molecular Weight317.79 g/mol
Exact Mass317.05
IUPAC Name2-[(R)-(7-chloro-1,3-benzodioxol-5-yl)methylsulfinyl]-N-propylacetamide
SMILESCCCNC(=O)C[S@](=O)Cc1cc(Cl)c2c(c1)OCO2
InChIInChI=1S/C13H16ClNO4S/c1-2-3-15-12(16)7-20(17)6-9-4-10(14)13-11(5-9)18-8-19-13/h4-5H,2-3,6-8H2,1H3,(H,15,16)/t20-/m1/s1
InChIKeyJMEPUSJSUYRZAZ-HXUWFJFHSA-N
XLogP1.84
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.79
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(S)-(7-chloro-1,3-benzodioxol-5-yl)methylsulfinyl]-N-propylacetamide
CID 39992117
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[2-(ethylamino)ethyl]acetamide
CID 119506485
3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-N-propylpropanamide
CID 61059012
N-(2-acetamidoethyl)-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetamide
CID 31947484
2-(7-chloro-1,3-benzodioxol-5-yl)-N-methylethanamine
CID 64868326
2-[(S)-(4-tert-butylphenyl)methylsulfinyl]-N-propylacetamide
CID 94797057
N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]octan-1-amine
CID 78911417
3-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]propanoic acid
CID 43143716
N-butan-2-yl-3-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]propanamide
CID 61021965
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(4-methylpentyl)acetamide
CID 32628858
5-chloro-N-[2-oxo-2-(propylamino)ethyl]-N-propyl-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 55865449
2-(7-chloro-1,3-benzodioxol-5-yl)-2-(propylamino)acetamide
CID 60796925

Frequently Asked Questions

What is the IUPAC name of 2-[(R)-(7-chloro-1,3-benzodioxol-5-yl)methylsulfinyl]-N-propylacetamide?
The IUPAC name of 2-[(R)-(7-chloro-1,3-benzodioxol-5-yl)methylsulfinyl]-N-propylacetamide (CID 39992121) is 2-[(R)-(7-chloro-1,3-benzodioxol-5-yl)methylsulfinyl]-N-propylacetamide.
What is the SMILES notation for 2-[(R)-(7-chloro-1,3-benzodioxol-5-yl)methylsulfinyl]-N-propylacetamide?
The canonical SMILES for 2-[(R)-(7-chloro-1,3-benzodioxol-5-yl)methylsulfinyl]-N-propylacetamide is CCCNC(=O)C[S@](=O)Cc1cc(Cl)c2c(c1)OCO2.
What is the InChIKey of 2-[(R)-(7-chloro-1,3-benzodioxol-5-yl)methylsulfinyl]-N-propylacetamide?
The InChIKey is JMEPUSJSUYRZAZ-HXUWFJFHSA-N. The full InChI is InChI=1S/C13H16ClNO4S/c1-2-3-15-12(16)7-20(17)6-9-4-10(14)13-11(5-9)18-8-19-13/h4-5H,2-3,6-8H2,1H3,(H,15,16)/t20-/m1/s1.
What are the key properties of 2-[(R)-(7-chloro-1,3-benzodioxol-5-yl)methylsulfinyl]-N-propylacetamide?
2-[(R)-(7-chloro-1,3-benzodioxol-5-yl)methylsulfinyl]-N-propylacetamide has a molecular weight of 317.79 g/mol, XLogP of 1.84, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(R)-(7-chloro-1,3-benzodioxol-5-yl)methylsulfinyl]-N-propylacetamide is sourced from PubChem (CID 39992121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).