N-(1,3-benzodioxol-5-yl)-2-(4-chlorophenyl)sulfanylpropanamide

C16H14ClNO3S — CID 2896464

IUPACN-(1,3-benzodioxol-5-yl)-2-(4-chlorophenyl)sulfanylpropanamide
SMILESCC(Sc1ccc(Cl)cc1)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C16H14ClNO3S/c1-10(22-13-5-2-11(17)3-6-13)16(19)18-12-4-7-14-15(8-12)21-9-20-14/h2-8,10H,9H2,1H3,(H,18,19)
InChIKeyQDCJSYJXIBSJSV-UHFFFAOYSA-N
MW335.81 g/mol
LogP4.19
Rot. Bonds4

About N-(1,3-benzodioxol-5-yl)-2-(4-chlorophenyl)sulfanylpropanamide

N-(1,3-benzodioxol-5-yl)-2-(4-chlorophenyl)sulfanylpropanamide (PubChem CID 2896464) has the molecular formula C16H14ClNO3S and a molecular weight of 335.81 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-(4-chlorophenyl)sulfanylpropanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-(4-chlorophenyl)sulfanylpropanamide
PubChem CID2896464
Molecular FormulaC16H14ClNO3S
Molecular Weight335.81 g/mol
Exact Mass335.04
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-(4-chlorophenyl)sulfanylpropanamide
SMILESCC(Sc1ccc(Cl)cc1)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C16H14ClNO3S/c1-10(22-13-5-2-11(17)3-6-13)16(19)18-12-4-7-14-15(8-12)21-9-20-14/h2-8,10H,9H2,1H3,(H,18,19)
InChIKeyQDCJSYJXIBSJSV-UHFFFAOYSA-N
XLogP4.19
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.81
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

CID 304849
CID 304849
3-[(4-Chlorophenyl)sulfanyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-2,5-dione
CID 3774662
N-(1,3-benzodioxol-5-yl)-2-[(2,6-dichlorobenzyl)sulfanyl]acetamide
CID 1292943
N-1,3-benzodioxol-5-yl-2-[(4-methylbenzyl)thio]acetamide
CID 976484
N-1,3-benzodioxol-5-yl-5-chloro-2-thiophenecarboxamide
CID 1245396
N-Benzo[1,3]dioxol-5-yl-2-benzylsulfanyl-propionamide
CID 2897529
N-1,3-benzodioxol-5-yl-1-[(4-chlorophenyl)sulfonyl]cyclopropanecarboxamide
CID 3236791
N-(1,3-benzodioxol-5-yl)-2-phenylsulfanylacetamide
CID 817626
2-[(2-aminophenyl)sulfanyl]-N-(1,3-benzodioxol-5-yl)acetamide
CID 859487
N-(1,3-benzodioxol-5-yl)-2-(2-fluorophenyl)sulfanylacetamide
CID 2591799
N-1,3-benzodioxol-5-yl-2-(benzylthio)acetamide
CID 815949
N-(1,3-benzodioxol-5-yl)-2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfinylacetamide
CID 647492

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-(4-chlorophenyl)sulfanylpropanamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-(4-chlorophenyl)sulfanylpropanamide (CID 2896464) is N-(1,3-benzodioxol-5-yl)-2-(4-chlorophenyl)sulfanylpropanamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-(4-chlorophenyl)sulfanylpropanamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-(4-chlorophenyl)sulfanylpropanamide is CC(Sc1ccc(Cl)cc1)C(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-(4-chlorophenyl)sulfanylpropanamide?
The InChIKey is QDCJSYJXIBSJSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNO3S/c1-10(22-13-5-2-11(17)3-6-13)16(19)18-12-4-7-14-15(8-12)21-9-20-14/h2-8,10H,9H2,1H3,(H,18,19).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-(4-chlorophenyl)sulfanylpropanamide?
N-(1,3-benzodioxol-5-yl)-2-(4-chlorophenyl)sulfanylpropanamide has a molecular weight of 335.81 g/mol, XLogP of 4.19, 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-(4-chlorophenyl)sulfanylpropanamide is sourced from PubChem (CID 2896464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).