N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-fluorophenyl)sulfonyl-methylamino]acetamide

C17H17FN2O5S — CID 1093322

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[(4-fluorophenyl)sulfonyl-methylamino]acetamide
SMILESCN(CC(=O)NCc1ccc2c(c1)OCO2)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C17H17FN2O5S/c1-20(26(22,23)14-5-3-13(18)4-6-14)10-17(21)19-9-12-2-7-15-16(8-12)25-11-24-15/h2-8H,9-11H2,1H3,(H,19,21)
InChIKeyYRRSFXJAFGDRHA-UHFFFAOYSA-N
MW380.40 g/mol
LogP1.49
Rot. Bonds6

About N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-fluorophenyl)sulfonyl-methylamino]acetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-fluorophenyl)sulfonyl-methylamino]acetamide (PubChem CID 1093322) has the molecular formula C17H17FN2O5S and a molecular weight of 380.40 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-fluorophenyl)sulfonyl-methylamino]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[(4-fluorophenyl)sulfonyl-methylamino]acetamide
PubChem CID1093322
Molecular FormulaC17H17FN2O5S
Molecular Weight380.40 g/mol
Exact Mass380.08
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[(4-fluorophenyl)sulfonyl-methylamino]acetamide
SMILESCN(CC(=O)NCc1ccc2c(c1)OCO2)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C17H17FN2O5S/c1-20(26(22,23)14-5-3-13(18)4-6-14)10-17(21)19-9-12-2-7-15-16(8-12)25-11-24-15/h2-8H,9-11H2,1H3,(H,19,21)
InChIKeyYRRSFXJAFGDRHA-UHFFFAOYSA-N
XLogP1.49
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 51.49
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-fluorophenyl)sulfonyl-methylamino]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-fluorophenyl)sulfonyl-methylamino]acetamide (CID 1093322) is N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-fluorophenyl)sulfonyl-methylamino]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-fluorophenyl)sulfonyl-methylamino]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-fluorophenyl)sulfonyl-methylamino]acetamide is CN(CC(=O)NCc1ccc2c(c1)OCO2)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-fluorophenyl)sulfonyl-methylamino]acetamide?
The InChIKey is YRRSFXJAFGDRHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2O5S/c1-20(26(22,23)14-5-3-13(18)4-6-14)10-17(21)19-9-12-2-7-15-16(8-12)25-11-24-15/h2-8H,9-11H2,1H3,(H,19,21).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-fluorophenyl)sulfonyl-methylamino]acetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-fluorophenyl)sulfonyl-methylamino]acetamide has a molecular weight of 380.40 g/mol, XLogP of 1.49, 6 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-fluorophenyl)sulfonyl-methylamino]acetamide is sourced from PubChem (CID 1093322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).