3-N-[1-(1-benzofuran-2-yl)ethyl]benzene-1,3-disulfonamide

C16H16N2O5S2 — CID 86916872

IUPAC3-N-[1-(1-benzofuran-2-yl)ethyl]benzene-1,3-disulfonamide
SMILESCC(NS(=O)(=O)c1cccc(S(N)(=O)=O)c1)c1cc2ccccc2o1
InChIInChI=1S/C16H16N2O5S2/c1-11(16-9-12-5-2-3-8-15(12)23-16)18-25(21,22)14-7-4-6-13(10-14)24(17,19)20/h2-11,18H,1H3,(H2,17,19,20)
InChIKeyXTBQDWKXJDGVMJ-UHFFFAOYSA-N
MW380.45 g/mol
LogP2.12
Rot. Bonds5

About 3-N-[1-(1-benzofuran-2-yl)ethyl]benzene-1,3-disulfonamide

3-N-[1-(1-benzofuran-2-yl)ethyl]benzene-1,3-disulfonamide (PubChem CID 86916872) has the molecular formula C16H16N2O5S2 and a molecular weight of 380.45 g/mol. Its IUPAC name is 3-N-[1-(1-benzofuran-2-yl)ethyl]benzene-1,3-disulfonamide.

Molecular Properties

Compound Name3-N-[1-(1-benzofuran-2-yl)ethyl]benzene-1,3-disulfonamide
PubChem CID86916872
Molecular FormulaC16H16N2O5S2
Molecular Weight380.45 g/mol
Exact Mass380.05
IUPAC Name3-N-[1-(1-benzofuran-2-yl)ethyl]benzene-1,3-disulfonamide
SMILESCC(NS(=O)(=O)c1cccc(S(N)(=O)=O)c1)c1cc2ccccc2o1
InChIInChI=1S/C16H16N2O5S2/c1-11(16-9-12-5-2-3-8-15(12)23-16)18-25(21,22)14-7-4-6-13(10-14)24(17,19)20/h2-11,18H,1H3,(H2,17,19,20)
InChIKeyXTBQDWKXJDGVMJ-UHFFFAOYSA-N
XLogP2.12
TPSA119.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-3,4-dimethoxybenzenesulfonamide
CID 9189772
N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-2-chlorobenzenesulfonamide
CID 9189709
N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-2,3,4-trifluorobenzenesulfonamide
CID 9189706
ethyl 4-[[(1S)-1-(1-benzofuran-2-yl)ethyl]sulfamoyl]benzoate
CID 9189690
N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-4-chloro-2-fluorobenzenesulfonamide
CID 9189725
N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-4-sulfamoylbenzamide
CID 26383582
3-N-[(1S)-1-(4-fluorophenyl)ethyl]benzene-1,3-disulfonamide
CID 30286902
2-[1-(1-benzofuran-2-yl)ethylsulfamoyl]propanoic acid
CID 61454837
1-acetyl-N-[1-(1-benzofuran-2-yl)ethyl]-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 86910202
1-[(1R)-1-(1-benzofuran-2-yl)ethyl]-3-[3-(tert-butylsulfamoyl)phenyl]urea
CID 52539457
1-(1-benzofuran-2-yl)ethanesulfonic acid
CID 87653215
N-[1-(1-benzofuran-2-yl)ethyl]-3-(cyclopropylsulfamoyl)benzamide
CID 51206832

Frequently Asked Questions

What is the IUPAC name of 3-N-[1-(1-benzofuran-2-yl)ethyl]benzene-1,3-disulfonamide?
The IUPAC name of 3-N-[1-(1-benzofuran-2-yl)ethyl]benzene-1,3-disulfonamide (CID 86916872) is 3-N-[1-(1-benzofuran-2-yl)ethyl]benzene-1,3-disulfonamide.
What is the SMILES notation for 3-N-[1-(1-benzofuran-2-yl)ethyl]benzene-1,3-disulfonamide?
The canonical SMILES for 3-N-[1-(1-benzofuran-2-yl)ethyl]benzene-1,3-disulfonamide is CC(NS(=O)(=O)c1cccc(S(N)(=O)=O)c1)c1cc2ccccc2o1.
What is the InChIKey of 3-N-[1-(1-benzofuran-2-yl)ethyl]benzene-1,3-disulfonamide?
The InChIKey is XTBQDWKXJDGVMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O5S2/c1-11(16-9-12-5-2-3-8-15(12)23-16)18-25(21,22)14-7-4-6-13(10-14)24(17,19)20/h2-11,18H,1H3,(H2,17,19,20).
What are the key properties of 3-N-[1-(1-benzofuran-2-yl)ethyl]benzene-1,3-disulfonamide?
3-N-[1-(1-benzofuran-2-yl)ethyl]benzene-1,3-disulfonamide has a molecular weight of 380.45 g/mol, XLogP of 2.12, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[1-(1-benzofuran-2-yl)ethyl]benzene-1,3-disulfonamide is sourced from PubChem (CID 86916872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).