2-[(4-chlorophenyl)sulfonyl-methylamino]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide

C18H19ClN2O5S — CID 4879024

IUPAC2-[(4-chlorophenyl)sulfonyl-methylamino]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide
SMILESCN(CC(=O)NCC1COc2ccccc2O1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C18H19ClN2O5S/c1-21(27(23,24)15-8-6-13(19)7-9-15)11-18(22)20-10-14-12-25-16-4-2-3-5-17(16)26-14/h2-9,14H,10-12H2,1H3,(H,20,22)
InChIKeyRRKAJKQIBVNZLJ-UHFFFAOYSA-N
MW410.88 g/mol
LogP1.92
Rot. Bonds6

About 2-[(4-chlorophenyl)sulfonyl-methylamino]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide

2-[(4-chlorophenyl)sulfonyl-methylamino]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide (PubChem CID 4879024) has the molecular formula C18H19ClN2O5S and a molecular weight of 410.88 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)sulfonyl-methylamino]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[(4-chlorophenyl)sulfonyl-methylamino]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide
PubChem CID4879024
Molecular FormulaC18H19ClN2O5S
Molecular Weight410.88 g/mol
Exact Mass410.07
IUPAC Name2-[(4-chlorophenyl)sulfonyl-methylamino]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide
SMILESCN(CC(=O)NCC1COc2ccccc2O1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C18H19ClN2O5S/c1-21(27(23,24)15-8-6-13(19)7-9-15)11-18(22)20-10-14-12-25-16-4-2-3-5-17(16)26-14/h2-9,14H,10-12H2,1H3,(H,20,22)
InChIKeyRRKAJKQIBVNZLJ-UHFFFAOYSA-N
XLogP1.92
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.88
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)sulfonyl-methylamino]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide?
The IUPAC name of 2-[(4-chlorophenyl)sulfonyl-methylamino]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide (CID 4879024) is 2-[(4-chlorophenyl)sulfonyl-methylamino]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide.
What is the SMILES notation for 2-[(4-chlorophenyl)sulfonyl-methylamino]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide?
The canonical SMILES for 2-[(4-chlorophenyl)sulfonyl-methylamino]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide is CN(CC(=O)NCC1COc2ccccc2O1)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 2-[(4-chlorophenyl)sulfonyl-methylamino]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide?
The InChIKey is RRKAJKQIBVNZLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O5S/c1-21(27(23,24)15-8-6-13(19)7-9-15)11-18(22)20-10-14-12-25-16-4-2-3-5-17(16)26-14/h2-9,14H,10-12H2,1H3,(H,20,22).
What are the key properties of 2-[(4-chlorophenyl)sulfonyl-methylamino]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide?
2-[(4-chlorophenyl)sulfonyl-methylamino]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide has a molecular weight of 410.88 g/mol, XLogP of 1.92, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)sulfonyl-methylamino]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide is sourced from PubChem (CID 4879024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).