N-(1,3-benzodioxol-5-yl)-2-[(4-chlorophenyl)methylsulfanyl]acetamide

C16H14ClNO3S — CID 801548

IUPACN-(1,3-benzodioxol-5-yl)-2-[(4-chlorophenyl)methylsulfanyl]acetamide
SMILESO=C(CSCc1ccc(Cl)cc1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C16H14ClNO3S/c17-12-3-1-11(2-4-12)8-22-9-16(19)18-13-5-6-14-15(7-13)21-10-20-14/h1-7H,8-10H2,(H,18,19)
InChIKeyFJYRDRSOJFINNJ-UHFFFAOYSA-N
MW335.81 g/mol
LogP3.94
Rot. Bonds5

About N-(1,3-benzodioxol-5-yl)-2-[(4-chlorophenyl)methylsulfanyl]acetamide

N-(1,3-benzodioxol-5-yl)-2-[(4-chlorophenyl)methylsulfanyl]acetamide (PubChem CID 801548) 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)methylsulfanyl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-[(4-chlorophenyl)methylsulfanyl]acetamide
PubChem CID801548
Molecular FormulaC16H14ClNO3S
Molecular Weight335.81 g/mol
Exact Mass335.04
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-[(4-chlorophenyl)methylsulfanyl]acetamide
SMILESO=C(CSCc1ccc(Cl)cc1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C16H14ClNO3S/c17-12-3-1-11(2-4-12)8-22-9-16(19)18-13-5-6-14-15(7-13)21-10-20-14/h1-7H,8-10H2,(H,18,19)
InChIKeyFJYRDRSOJFINNJ-UHFFFAOYSA-N
XLogP3.94
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.81
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[(4-chlorophenyl)methylsulfanyl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[(4-chlorophenyl)methylsulfanyl]acetamide (CID 801548) is N-(1,3-benzodioxol-5-yl)-2-[(4-chlorophenyl)methylsulfanyl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[(4-chlorophenyl)methylsulfanyl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[(4-chlorophenyl)methylsulfanyl]acetamide is O=C(CSCc1ccc(Cl)cc1)Nc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[(4-chlorophenyl)methylsulfanyl]acetamide?
The InChIKey is FJYRDRSOJFINNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNO3S/c17-12-3-1-11(2-4-12)8-22-9-16(19)18-13-5-6-14-15(7-13)21-10-20-14/h1-7H,8-10H2,(H,18,19).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[(4-chlorophenyl)methylsulfanyl]acetamide?
N-(1,3-benzodioxol-5-yl)-2-[(4-chlorophenyl)methylsulfanyl]acetamide has a molecular weight of 335.81 g/mol, XLogP of 3.94, 5 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)methylsulfanyl]acetamide is sourced from PubChem (CID 801548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).