N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-chlorophenyl)methyl-methylsulfonylamino]acetamide

C18H19ClN2O5S — CID 2223491

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[(4-chlorophenyl)methyl-methylsulfonylamino]acetamide
SMILESCS(=O)(=O)N(CC(=O)NCc1ccc2c(c1)OCO2)Cc1ccc(Cl)cc1
InChIInChI=1S/C18H19ClN2O5S/c1-27(23,24)21(10-13-2-5-15(19)6-3-13)11-18(22)20-9-14-4-7-16-17(8-14)26-12-25-16/h2-8H,9-12H2,1H3,(H,20,22)
InChIKeyDMZJJLJVRXXODI-UHFFFAOYSA-N
MW410.88 g/mol
LogP2.15
Rot. Bonds7

About N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-chlorophenyl)methyl-methylsulfonylamino]acetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-chlorophenyl)methyl-methylsulfonylamino]acetamide (PubChem CID 2223491) has the molecular formula C18H19ClN2O5S and a molecular weight of 410.88 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-chlorophenyl)methyl-methylsulfonylamino]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[(4-chlorophenyl)methyl-methylsulfonylamino]acetamide
PubChem CID2223491
Molecular FormulaC18H19ClN2O5S
Molecular Weight410.88 g/mol
Exact Mass410.07
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[(4-chlorophenyl)methyl-methylsulfonylamino]acetamide
SMILESCS(=O)(=O)N(CC(=O)NCc1ccc2c(c1)OCO2)Cc1ccc(Cl)cc1
InChIInChI=1S/C18H19ClN2O5S/c1-27(23,24)21(10-13-2-5-15(19)6-3-13)11-18(22)20-9-14-4-7-16-17(8-14)26-12-25-16/h2-8H,9-12H2,1H3,(H,20,22)
InChIKeyDMZJJLJVRXXODI-UHFFFAOYSA-N
XLogP2.15
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.88
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-chlorophenyl)methyl-methylsulfonylamino]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-chlorophenyl)methyl-methylsulfonylamino]acetamide (CID 2223491) is N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-chlorophenyl)methyl-methylsulfonylamino]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-chlorophenyl)methyl-methylsulfonylamino]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-chlorophenyl)methyl-methylsulfonylamino]acetamide is CS(=O)(=O)N(CC(=O)NCc1ccc2c(c1)OCO2)Cc1ccc(Cl)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-chlorophenyl)methyl-methylsulfonylamino]acetamide?
The InChIKey is DMZJJLJVRXXODI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O5S/c1-27(23,24)21(10-13-2-5-15(19)6-3-13)11-18(22)20-9-14-4-7-16-17(8-14)26-12-25-16/h2-8H,9-12H2,1H3,(H,20,22).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-chlorophenyl)methyl-methylsulfonylamino]acetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-chlorophenyl)methyl-methylsulfonylamino]acetamide has a molecular weight of 410.88 g/mol, XLogP of 2.15, 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-ylmethyl)-2-[(4-chlorophenyl)methyl-methylsulfonylamino]acetamide is sourced from PubChem (CID 2223491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).