3-[[(2-benzo[e][1]benzofuran-1-ylacetyl)amino]carbamoyl]-N,N-diethylbenzenesulfonamide

C25H25N3O5S — CID 24638380

IUPAC3-[[(2-benzo[e][1]benzofuran-1-ylacetyl)amino]carbamoyl]-N,N-diethylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1cccc(C(=O)NNC(=O)Cc2coc3ccc4ccccc4c23)c1
InChIInChI=1S/C25H25N3O5S/c1-3-28(4-2)34(31,32)20-10-7-9-18(14-20)25(30)27-26-23(29)15-19-16-33-22-13-12-17-8-5-6-11-21(17)24(19)22/h5-14,16H,3-4,15H2,1-2H3,(H,26,29)(H,27,30)
InChIKeyGMGNVRGAORDOHN-UHFFFAOYSA-N
MW479.56 g/mol
LogP3.62
Rot. Bonds7

About 3-[[(2-benzo[e][1]benzofuran-1-ylacetyl)amino]carbamoyl]-N,N-diethylbenzenesulfonamide

3-[[(2-benzo[e][1]benzofuran-1-ylacetyl)amino]carbamoyl]-N,N-diethylbenzenesulfonamide (PubChem CID 24638380) has the molecular formula C25H25N3O5S and a molecular weight of 479.56 g/mol. Its IUPAC name is 3-[[(2-benzo[e][1]benzofuran-1-ylacetyl)amino]carbamoyl]-N,N-diethylbenzenesulfonamide.

Molecular Properties

Compound Name3-[[(2-benzo[e][1]benzofuran-1-ylacetyl)amino]carbamoyl]-N,N-diethylbenzenesulfonamide
PubChem CID24638380
Molecular FormulaC25H25N3O5S
Molecular Weight479.56 g/mol
Exact Mass479.15
IUPAC Name3-[[(2-benzo[e][1]benzofuran-1-ylacetyl)amino]carbamoyl]-N,N-diethylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1cccc(C(=O)NNC(=O)Cc2coc3ccc4ccccc4c23)c1
InChIInChI=1S/C25H25N3O5S/c1-3-28(4-2)34(31,32)20-10-7-9-18(14-20)25(30)27-26-23(29)15-19-16-33-22-13-12-17-8-5-6-11-21(17)24(19)22/h5-14,16H,3-4,15H2,1-2H3,(H,26,29)(H,27,30)
InChIKeyGMGNVRGAORDOHN-UHFFFAOYSA-N
XLogP3.62
TPSA108.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.56
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N,N-diethyl-3-[[(2-naphthalen-2-ylacetyl)amino]carbamoyl]benzenesulfonamide
CID 46651853
N,N-diethyl-3-[[[2-(2-fluorophenyl)acetyl]amino]carbamoyl]benzenesulfonamide
CID 34523393
N'-(2-benzo[e][1]benzofuran-1-ylacetyl)-2-methylbenzohydrazide
CID 4728287
N,N-diethyl-3-[(3-methylbutanoylamino)carbamoyl]benzenesulfonamide
CID 26654579
2-benzo[e][1]benzofuran-1-yl-N-[4-[ethyl(phenyl)sulfamoyl]phenyl]acetamide
CID 18860779
N'-(2-benzo[e][1]benzofuran-1-ylacetyl)quinoline-2-carbohydrazide
CID 29266482
2-benzo[e][1]benzofuran-1-yl-N-[2-(dimethylamino)-2-oxoethyl]acetamide
CID 9480740
3-(diethylsulfamoyl)-N-methylbenzamide
CID 47099917
3-[[(5-bromo-1-benzofuran-2-carbonyl)amino]carbamoyl]-N,N-diethylbenzenesulfonamide
CID 55650758
3-[[(2-cyclopentylacetyl)amino]carbamoyl]-N,N-diethylbenzenesulfonamide
CID 2712357
3-[[(3,4-dichlorobenzoyl)amino]carbamoyl]-N,N-diethylbenzenesulfonamide
CID 26654573
N-(1,3-benzodioxol-5-ylmethyl)-2-benzo[e][1]benzofuran-1-ylacetamide
CID 4728241

Frequently Asked Questions

What is the IUPAC name of 3-[[(2-benzo[e][1]benzofuran-1-ylacetyl)amino]carbamoyl]-N,N-diethylbenzenesulfonamide?
The IUPAC name of 3-[[(2-benzo[e][1]benzofuran-1-ylacetyl)amino]carbamoyl]-N,N-diethylbenzenesulfonamide (CID 24638380) is 3-[[(2-benzo[e][1]benzofuran-1-ylacetyl)amino]carbamoyl]-N,N-diethylbenzenesulfonamide.
What is the SMILES notation for 3-[[(2-benzo[e][1]benzofuran-1-ylacetyl)amino]carbamoyl]-N,N-diethylbenzenesulfonamide?
The canonical SMILES for 3-[[(2-benzo[e][1]benzofuran-1-ylacetyl)amino]carbamoyl]-N,N-diethylbenzenesulfonamide is CCN(CC)S(=O)(=O)c1cccc(C(=O)NNC(=O)Cc2coc3ccc4ccccc4c23)c1.
What is the InChIKey of 3-[[(2-benzo[e][1]benzofuran-1-ylacetyl)amino]carbamoyl]-N,N-diethylbenzenesulfonamide?
The InChIKey is GMGNVRGAORDOHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O5S/c1-3-28(4-2)34(31,32)20-10-7-9-18(14-20)25(30)27-26-23(29)15-19-16-33-22-13-12-17-8-5-6-11-21(17)24(19)22/h5-14,16H,3-4,15H2,1-2H3,(H,26,29)(H,27,30).
What are the key properties of 3-[[(2-benzo[e][1]benzofuran-1-ylacetyl)amino]carbamoyl]-N,N-diethylbenzenesulfonamide?
3-[[(2-benzo[e][1]benzofuran-1-ylacetyl)amino]carbamoyl]-N,N-diethylbenzenesulfonamide has a molecular weight of 479.56 g/mol, XLogP of 3.62, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2-benzo[e][1]benzofuran-1-ylacetyl)amino]carbamoyl]-N,N-diethylbenzenesulfonamide is sourced from PubChem (CID 24638380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).