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

C23H22N2O5S2 — CID 24549461

IUPAC3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(2-phenylsulfanylethyl)benzamide
SMILESO=C(NCCSc1ccccc1)c1cccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C23H22N2O5S2/c26-23(24-11-14-31-19-7-2-1-3-8-19)17-5-4-6-18(15-17)25-32(27,28)20-9-10-21-22(16-20)30-13-12-29-21/h1-10,15-16,25H,11-14H2,(H,24,26)
InChIKeyMXQNPTQIXRLOIE-UHFFFAOYSA-N
MW470.57 g/mol
LogP3.78
Rot. Bonds8

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

3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(2-phenylsulfanylethyl)benzamide (PubChem CID 24549461) has the molecular formula C23H22N2O5S2 and a molecular weight of 470.57 g/mol. Its IUPAC name is 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(2-phenylsulfanylethyl)benzamide.

Molecular Properties

Compound Name3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(2-phenylsulfanylethyl)benzamide
PubChem CID24549461
Molecular FormulaC23H22N2O5S2
Molecular Weight470.57 g/mol
Exact Mass470.10
IUPAC Name3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(2-phenylsulfanylethyl)benzamide
SMILESO=C(NCCSc1ccccc1)c1cccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C23H22N2O5S2/c26-23(24-11-14-31-19-7-2-1-3-8-19)17-5-4-6-18(15-17)25-32(27,28)20-9-10-21-22(16-20)30-13-12-29-21/h1-10,15-16,25H,11-14H2,(H,24,26)
InChIKeyMXQNPTQIXRLOIE-UHFFFAOYSA-N
XLogP3.78
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.57
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(2-pyridin-2-ylethyl)benzamide
CID 24540654
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-prop-2-ynylbenzamide
CID 18110210
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(3-fluorophenyl)benzamide
CID 29291056
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(3-sulfamoylphenyl)benzamide
CID 4844447
3-(benzenesulfonamido)-N-[3-(4-fluorophenyl)sulfanylpropyl]benzamide
CID 27802378
5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzene-1,3-dicarboxylic acid
CID 1083525
N-[(2-chlorophenyl)methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-methylbenzamide
CID 24544336
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[(3-methylphenyl)sulfamoyl]benzamide
CID 27761325
N-(1,3-benzodioxol-5-ylmethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-methylbenzamide
CID 24548619
4-[(4-fluorophenyl)sulfamoyl]-N-(2-phenylsulfanylethyl)benzamide
CID 26444549
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[1-(2,5-dimethylphenyl)ethyl]benzamide
CID 46601390
5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-phenylpyridine-3-carboxamide
CID 20910460

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(2-phenylsulfanylethyl)benzamide?
The IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(2-phenylsulfanylethyl)benzamide (CID 24549461) is 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(2-phenylsulfanylethyl)benzamide.
What is the SMILES notation for 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(2-phenylsulfanylethyl)benzamide?
The canonical SMILES for 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(2-phenylsulfanylethyl)benzamide is O=C(NCCSc1ccccc1)c1cccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)c1.
What is the InChIKey of 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(2-phenylsulfanylethyl)benzamide?
The InChIKey is MXQNPTQIXRLOIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O5S2/c26-23(24-11-14-31-19-7-2-1-3-8-19)17-5-4-6-18(15-17)25-32(27,28)20-9-10-21-22(16-20)30-13-12-29-21/h1-10,15-16,25H,11-14H2,(H,24,26).
What are the key properties of 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(2-phenylsulfanylethyl)benzamide?
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(2-phenylsulfanylethyl)benzamide has a molecular weight of 470.57 g/mol, XLogP of 3.78, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(2-phenylsulfanylethyl)benzamide is sourced from PubChem (CID 24549461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).