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

C21H20N2O5S2 — CID 24543594

IUPAC3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(1-thiophen-2-ylethyl)benzamide
SMILESCC(NC(=O)c1cccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)c1)c1cccs1
InChIInChI=1S/C21H20N2O5S2/c1-14(20-6-3-11-29-20)22-21(24)15-4-2-5-16(12-15)23-30(25,26)17-7-8-18-19(13-17)28-10-9-27-18/h2-8,11-14,23H,9-10H2,1H3,(H,22,24)
InChIKeyAFOSQOOPVZLRQW-UHFFFAOYSA-N
MW444.53 g/mol
LogP3.81
Rot. Bonds6

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

3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(1-thiophen-2-ylethyl)benzamide (PubChem CID 24543594) has the molecular formula C21H20N2O5S2 and a molecular weight of 444.53 g/mol. Its IUPAC name is 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(1-thiophen-2-ylethyl)benzamide.

Molecular Properties

Compound Name3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(1-thiophen-2-ylethyl)benzamide
PubChem CID24543594
Molecular FormulaC21H20N2O5S2
Molecular Weight444.53 g/mol
Exact Mass444.08
IUPAC Name3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(1-thiophen-2-ylethyl)benzamide
SMILESCC(NC(=O)c1cccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)c1)c1cccs1
InChIInChI=1S/C21H20N2O5S2/c1-14(20-6-3-11-29-20)22-21(24)15-4-2-5-16(12-15)23-30(25,26)17-7-8-18-19(13-17)28-10-9-27-18/h2-8,11-14,23H,9-10H2,1H3,(H,22,24)
InChIKeyAFOSQOOPVZLRQW-UHFFFAOYSA-N
XLogP3.81
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.53
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[1-(2,5-dimethylphenyl)ethyl]benzamide
CID 46601390
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
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(thiophen-2-ylsulfonylamino)benzamide
CID 46487765
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-(methanesulfonamido)benzamide
CID 55579514
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-methyl-2-pyridinyl)benzamide
CID 35033379
N-[3-chloro-4-(dimethylamino)phenyl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzamide
CID 55821414
5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzene-1,3-dicarboxylic acid
CID 1083525
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(methylsulfamoyl)benzamide
CID 51177532
N-(1,3-benzodioxol-5-ylmethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-methylbenzamide
CID 24548619
N-[3-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)phenyl]-4-methylbenzenesulfonamide
CID 169373081

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(1-thiophen-2-ylethyl)benzamide?
The IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(1-thiophen-2-ylethyl)benzamide (CID 24543594) is 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(1-thiophen-2-ylethyl)benzamide.
What is the SMILES notation for 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(1-thiophen-2-ylethyl)benzamide?
The canonical SMILES for 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(1-thiophen-2-ylethyl)benzamide is CC(NC(=O)c1cccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)c1)c1cccs1.
What is the InChIKey of 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(1-thiophen-2-ylethyl)benzamide?
The InChIKey is AFOSQOOPVZLRQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O5S2/c1-14(20-6-3-11-29-20)22-21(24)15-4-2-5-16(12-15)23-30(25,26)17-7-8-18-19(13-17)28-10-9-27-18/h2-8,11-14,23H,9-10H2,1H3,(H,22,24).
What are the key properties of 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(1-thiophen-2-ylethyl)benzamide?
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(1-thiophen-2-ylethyl)benzamide has a molecular weight of 444.53 g/mol, XLogP of 3.81, 6 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-(1-thiophen-2-ylethyl)benzamide is sourced from PubChem (CID 24543594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).