N-(2-acetamidoethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzamide

C19H21N3O6S — CID 24979395

IUPACN-(2-acetamidoethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzamide
SMILESCC(=O)NCCNC(=O)c1cccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C19H21N3O6S/c1-13(23)20-7-8-21-19(24)14-3-2-4-15(11-14)22-29(25,26)16-5-6-17-18(12-16)28-10-9-27-17/h2-6,11-12,22H,7-10H2,1H3,(H,20,23)(H,21,24)
InChIKeyIARIWQRPFZUNRZ-UHFFFAOYSA-N
MW419.46 g/mol
LogP1.12
Rot. Bonds7

About N-(2-acetamidoethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzamide

N-(2-acetamidoethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzamide (PubChem CID 24979395) has the molecular formula C19H21N3O6S and a molecular weight of 419.46 g/mol. Its IUPAC name is N-(2-acetamidoethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzamide.

Molecular Properties

Compound NameN-(2-acetamidoethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzamide
PubChem CID24979395
Molecular FormulaC19H21N3O6S
Molecular Weight419.46 g/mol
Exact Mass419.12
IUPAC NameN-(2-acetamidoethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzamide
SMILESCC(=O)NCCNC(=O)c1cccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C19H21N3O6S/c1-13(23)20-7-8-21-19(24)14-3-2-4-15(11-14)22-29(25,26)16-5-6-17-18(12-16)28-10-9-27-17/h2-6,11-12,22H,7-10H2,1H3,(H,20,23)(H,21,24)
InChIKeyIARIWQRPFZUNRZ-UHFFFAOYSA-N
XLogP1.12
TPSA122.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 51.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-acetamidoethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzamide?
The IUPAC name of N-(2-acetamidoethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzamide (CID 24979395) is N-(2-acetamidoethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzamide.
What is the SMILES notation for N-(2-acetamidoethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzamide?
The canonical SMILES for N-(2-acetamidoethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzamide is CC(=O)NCCNC(=O)c1cccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)c1.
What is the InChIKey of N-(2-acetamidoethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzamide?
The InChIKey is IARIWQRPFZUNRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O6S/c1-13(23)20-7-8-21-19(24)14-3-2-4-15(11-14)22-29(25,26)16-5-6-17-18(12-16)28-10-9-27-17/h2-6,11-12,22H,7-10H2,1H3,(H,20,23)(H,21,24).
What are the key properties of N-(2-acetamidoethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzamide?
N-(2-acetamidoethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzamide has a molecular weight of 419.46 g/mol, XLogP of 1.12, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-acetamidoethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzamide is sourced from PubChem (CID 24979395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).