3-[[(5-bromo-1-benzofuran-2-carbonyl)amino]carbamoyl]-N,N-diethylbenzenesulfonamide

C20H20BrN3O5S — CID 55650758

IUPAC3-[[(5-bromo-1-benzofuran-2-carbonyl)amino]carbamoyl]-N,N-diethylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1cccc(C(=O)NNC(=O)c2cc3cc(Br)ccc3o2)c1
InChIInChI=1S/C20H20BrN3O5S/c1-3-24(4-2)30(27,28)16-7-5-6-13(11-16)19(25)22-23-20(26)18-12-14-10-15(21)8-9-17(14)29-18/h5-12H,3-4H2,1-2H3,(H,22,25)(H,23,26)
InChIKeyGHOZVNWAZFDOAN-UHFFFAOYSA-N
MW494.37 g/mol
LogP3.30
Rot. Bonds6

About 3-[[(5-bromo-1-benzofuran-2-carbonyl)amino]carbamoyl]-N,N-diethylbenzenesulfonamide

3-[[(5-bromo-1-benzofuran-2-carbonyl)amino]carbamoyl]-N,N-diethylbenzenesulfonamide (PubChem CID 55650758) has the molecular formula C20H20BrN3O5S and a molecular weight of 494.37 g/mol. Its IUPAC name is 3-[[(5-bromo-1-benzofuran-2-carbonyl)amino]carbamoyl]-N,N-diethylbenzenesulfonamide.

Molecular Properties

Compound Name3-[[(5-bromo-1-benzofuran-2-carbonyl)amino]carbamoyl]-N,N-diethylbenzenesulfonamide
PubChem CID55650758
Molecular FormulaC20H20BrN3O5S
Molecular Weight494.37 g/mol
Exact Mass493.03
IUPAC Name3-[[(5-bromo-1-benzofuran-2-carbonyl)amino]carbamoyl]-N,N-diethylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1cccc(C(=O)NNC(=O)c2cc3cc(Br)ccc3o2)c1
InChIInChI=1S/C20H20BrN3O5S/c1-3-24(4-2)30(27,28)16-7-5-6-13(11-16)19(25)22-23-20(26)18-12-14-10-15(21)8-9-17(14)29-18/h5-12H,3-4H2,1-2H3,(H,22,25)(H,23,26)
InChIKeyGHOZVNWAZFDOAN-UHFFFAOYSA-N
XLogP3.30
TPSA108.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.37
LogP ≤ 53.30
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

3-(diethylsulfamoyl)-N-methylbenzamide
CID 47099917
3-[[(3,4-dichlorobenzoyl)amino]carbamoyl]-N,N-diethylbenzenesulfonamide
CID 26654573
N-(5-bromo-2-methoxyphenyl)-3-(diethylsulfamoyl)benzamide
CID 52707757
N,N-diethyl-3-[[(2-naphthalen-2-ylacetyl)amino]carbamoyl]benzenesulfonamide
CID 46651853
N,N-diethyl-3-[(3-methylbutanoylamino)carbamoyl]benzenesulfonamide
CID 26654579
5-methyl-N'-(3-pyrrolidin-1-ylsulfonylbenzoyl)-1-benzofuran-2-carbohydrazide
CID 55929633
3-(diethylsulfamoyl)-N-propylbenzamide
CID 2709423
N,N-diethyl-3-[[(3-phenylmethoxybenzoyl)amino]carbamoyl]benzenesulfonamide
CID 26654618
3-[[(2-benzo[e][1]benzofuran-1-ylacetyl)amino]carbamoyl]-N,N-diethylbenzenesulfonamide
CID 24638380
5-bromo-N-(2,5-dimethylpyrrol-1-yl)-1-benzofuran-2-carboxamide
CID 43822479
7-bromo-N-[4-(diethylsulfamoyl)phenyl]-1-benzofuran-2-carboxamide
CID 38887772
3-(diethylsulfamoyl)-N-(4-ethylphenyl)benzamide
CID 2684396

Frequently Asked Questions

What is the IUPAC name of 3-[[(5-bromo-1-benzofuran-2-carbonyl)amino]carbamoyl]-N,N-diethylbenzenesulfonamide?
The IUPAC name of 3-[[(5-bromo-1-benzofuran-2-carbonyl)amino]carbamoyl]-N,N-diethylbenzenesulfonamide (CID 55650758) is 3-[[(5-bromo-1-benzofuran-2-carbonyl)amino]carbamoyl]-N,N-diethylbenzenesulfonamide.
What is the SMILES notation for 3-[[(5-bromo-1-benzofuran-2-carbonyl)amino]carbamoyl]-N,N-diethylbenzenesulfonamide?
The canonical SMILES for 3-[[(5-bromo-1-benzofuran-2-carbonyl)amino]carbamoyl]-N,N-diethylbenzenesulfonamide is CCN(CC)S(=O)(=O)c1cccc(C(=O)NNC(=O)c2cc3cc(Br)ccc3o2)c1.
What is the InChIKey of 3-[[(5-bromo-1-benzofuran-2-carbonyl)amino]carbamoyl]-N,N-diethylbenzenesulfonamide?
The InChIKey is GHOZVNWAZFDOAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrN3O5S/c1-3-24(4-2)30(27,28)16-7-5-6-13(11-16)19(25)22-23-20(26)18-12-14-10-15(21)8-9-17(14)29-18/h5-12H,3-4H2,1-2H3,(H,22,25)(H,23,26).
What are the key properties of 3-[[(5-bromo-1-benzofuran-2-carbonyl)amino]carbamoyl]-N,N-diethylbenzenesulfonamide?
3-[[(5-bromo-1-benzofuran-2-carbonyl)amino]carbamoyl]-N,N-diethylbenzenesulfonamide has a molecular weight of 494.37 g/mol, XLogP of 3.30, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(5-bromo-1-benzofuran-2-carbonyl)amino]carbamoyl]-N,N-diethylbenzenesulfonamide is sourced from PubChem (CID 55650758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).