bicyclo[2.2.0]hexa-1,3,5-triene;N-[2-(2,2-dimethylpropanoylsulfamoyl)phenyl]-N-ethynylbenzamide

C26H24N2O4S — CID 18544070

IUPACbicyclo[2.2.0]hexa-1,3,5-triene;N-[2-(2,2-dimethylpropanoylsulfamoyl)phenyl]-N-ethynylbenzamide
SMILESC#CN(C(=O)c1ccccc1)c1ccccc1S(=O)(=O)NC(=O)C(C)(C)C.c1cc2ccc1-2
InChIInChI=1S/C20H20N2O4S.C6H4/c1-5-22(18(23)15-11-7-6-8-12-15)16-13-9-10-14-17(16)27(25,26)21-19(24)20(2,3)4;1-2-6-4-3-5(1)6/h1,6-14H,2-4H3,(H,21,24);1-4H
InChIKeyFKQKWJCTACRTNK-UHFFFAOYSA-N
MW460.56 g/mol
LogP4.44
Rot. Bonds4

About bicyclo[2.2.0]hexa-1,3,5-triene;N-[2-(2,2-dimethylpropanoylsulfamoyl)phenyl]-N-ethynylbenzamide

bicyclo[2.2.0]hexa-1,3,5-triene;N-[2-(2,2-dimethylpropanoylsulfamoyl)phenyl]-N-ethynylbenzamide (PubChem CID 18544070) has the molecular formula C26H24N2O4S and a molecular weight of 460.56 g/mol. Its IUPAC name is bicyclo[2.2.0]hexa-1,3,5-triene;N-[2-(2,2-dimethylpropanoylsulfamoyl)phenyl]-N-ethynylbenzamide.

Molecular Properties

Compound Namebicyclo[2.2.0]hexa-1,3,5-triene;N-[2-(2,2-dimethylpropanoylsulfamoyl)phenyl]-N-ethynylbenzamide
PubChem CID18544070
Molecular FormulaC26H24N2O4S
Molecular Weight460.56 g/mol
Exact Mass460.15
IUPAC Namebicyclo[2.2.0]hexa-1,3,5-triene;N-[2-(2,2-dimethylpropanoylsulfamoyl)phenyl]-N-ethynylbenzamide
SMILESC#CN(C(=O)c1ccccc1)c1ccccc1S(=O)(=O)NC(=O)C(C)(C)C.c1cc2ccc1-2
InChIInChI=1S/C20H20N2O4S.C6H4/c1-5-22(18(23)15-11-7-6-8-12-15)16-13-9-10-14-17(16)27(25,26)21-19(24)20(2,3)4;1-2-6-4-3-5(1)6/h1,6-14H,2-4H3,(H,21,24);1-4H
InChIKeyFKQKWJCTACRTNK-UHFFFAOYSA-N
XLogP4.44
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.56
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze bicyclo[2.2.0]hexa-1,3,5-triene;N-[2-(2,2-dimethylpropanoylsulfamoyl)phenyl]-N-ethynylbenzamide with MolForge

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Related Compounds

4-tert-butyl-N-(2-sulfamoylphenyl)benzamide
CID 11573504
N-benzyl-N-methyl-4-[methyl(phenyl)sulfamoyl]benzamide
CID 4789349
N-phenyl-4-(phenylsulfonamido)benzamide
CID 1362627
N-[4-[methyl(phenyl)sulfamoyl]phenyl]benzamide
CID 1226824
N-(4-acetamidophenyl)-4-[methyl(phenyl)sulfamoyl]benzamide
CID 2583091
N-[4-(benzenesulfonamido)phenyl]benzamide
CID 1123647
N-[4-[(4-methylphenyl)sulfamoyl]phenyl]-4-(pentanoylamino)benzamide
CID 2208333
N-(2-sulfamoylphenyl)-2-[[2-[(2-sulfamoylphenyl)carbamoyl]phenyl]disulfanyl]benzamide
CID 462931
Benzamide, N-phenyl-3-[(phenylsulfonyl)amino]-
CID 7541938
4-sulfamoyl-N-[2-[[2-[(4-sulfamoylbenzoyl)amino]phenyl]disulfanyl]phenyl]benzamide
CID 468883
N-methyl-N-phenyl-4-(phenylsulfamoyl)benzamide
CID 17537432
4-octyl-N-(2-sulfamoylphenyl)benzamide
CID 168274206

Frequently Asked Questions

What is the IUPAC name of bicyclo[2.2.0]hexa-1,3,5-triene;N-[2-(2,2-dimethylpropanoylsulfamoyl)phenyl]-N-ethynylbenzamide?
The IUPAC name of bicyclo[2.2.0]hexa-1,3,5-triene;N-[2-(2,2-dimethylpropanoylsulfamoyl)phenyl]-N-ethynylbenzamide (CID 18544070) is bicyclo[2.2.0]hexa-1,3,5-triene;N-[2-(2,2-dimethylpropanoylsulfamoyl)phenyl]-N-ethynylbenzamide.
What is the SMILES notation for bicyclo[2.2.0]hexa-1,3,5-triene;N-[2-(2,2-dimethylpropanoylsulfamoyl)phenyl]-N-ethynylbenzamide?
The canonical SMILES for bicyclo[2.2.0]hexa-1,3,5-triene;N-[2-(2,2-dimethylpropanoylsulfamoyl)phenyl]-N-ethynylbenzamide is C#CN(C(=O)c1ccccc1)c1ccccc1S(=O)(=O)NC(=O)C(C)(C)C.c1cc2ccc1-2.
What is the InChIKey of bicyclo[2.2.0]hexa-1,3,5-triene;N-[2-(2,2-dimethylpropanoylsulfamoyl)phenyl]-N-ethynylbenzamide?
The InChIKey is FKQKWJCTACRTNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O4S.C6H4/c1-5-22(18(23)15-11-7-6-8-12-15)16-13-9-10-14-17(16)27(25,26)21-19(24)20(2,3)4;1-2-6-4-3-5(1)6/h1,6-14H,2-4H3,(H,21,24);1-4H.
What are the key properties of bicyclo[2.2.0]hexa-1,3,5-triene;N-[2-(2,2-dimethylpropanoylsulfamoyl)phenyl]-N-ethynylbenzamide?
bicyclo[2.2.0]hexa-1,3,5-triene;N-[2-(2,2-dimethylpropanoylsulfamoyl)phenyl]-N-ethynylbenzamide has a molecular weight of 460.56 g/mol, XLogP of 4.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[2.2.0]hexa-1,3,5-triene;N-[2-(2,2-dimethylpropanoylsulfamoyl)phenyl]-N-ethynylbenzamide is sourced from PubChem (CID 18544070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).