4-[2-(4-fluorophenyl)ethynyl]-N-[2-(5-oxohexanoylsulfamoyl)phenyl]benzamide

C27H23FN2O5S — CID 10142067

IUPAC4-[2-(4-fluorophenyl)ethynyl]-N-[2-(5-oxohexanoylsulfamoyl)phenyl]benzamide
SMILESCC(=O)CCCC(=O)NS(=O)(=O)c1ccccc1NC(=O)c1ccc(C#Cc2ccc(F)cc2)cc1
InChIInChI=1S/C27H23FN2O5S/c1-19(31)5-4-8-26(32)30-36(34,35)25-7-3-2-6-24(25)29-27(33)22-15-11-20(12-16-22)9-10-21-13-17-23(28)18-14-21/h2-3,6-7,11-18H,4-5,8H2,1H3,(H,29,33)(H,30,32)
InChIKeySUSOVABEAWKUQP-UHFFFAOYSA-N
MW506.56 g/mol
LogP4.04
Rot. Bonds8

About 4-[2-(4-fluorophenyl)ethynyl]-N-[2-(5-oxohexanoylsulfamoyl)phenyl]benzamide

4-[2-(4-fluorophenyl)ethynyl]-N-[2-(5-oxohexanoylsulfamoyl)phenyl]benzamide (PubChem CID 10142067) has the molecular formula C27H23FN2O5S and a molecular weight of 506.56 g/mol. Its IUPAC name is 4-[2-(4-fluorophenyl)ethynyl]-N-[2-(5-oxohexanoylsulfamoyl)phenyl]benzamide.

Molecular Properties

Compound Name4-[2-(4-fluorophenyl)ethynyl]-N-[2-(5-oxohexanoylsulfamoyl)phenyl]benzamide
PubChem CID10142067
Molecular FormulaC27H23FN2O5S
Molecular Weight506.56 g/mol
Exact Mass506.13
IUPAC Name4-[2-(4-fluorophenyl)ethynyl]-N-[2-(5-oxohexanoylsulfamoyl)phenyl]benzamide
SMILESCC(=O)CCCC(=O)NS(=O)(=O)c1ccccc1NC(=O)c1ccc(C#Cc2ccc(F)cc2)cc1
InChIInChI=1S/C27H23FN2O5S/c1-19(31)5-4-8-26(32)30-36(34,35)25-7-3-2-6-24(25)29-27(33)22-15-11-20(12-16-22)9-10-21-13-17-23(28)18-14-21/h2-3,6-7,11-18H,4-5,8H2,1H3,(H,29,33)(H,30,32)
InChIKeySUSOVABEAWKUQP-UHFFFAOYSA-N
XLogP4.04
TPSA109.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.56
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(decanoylsulfamoyl)phenyl]-4-(2-phenylethynyl)benzamide;4-(2-phenylethynyl)-N-(2-sulfamoylphenyl)benzamide
CID 158399066
N-[2-(hexanoylsulfamoyl)phenyl]-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzamide
CID 10303046
4-[2-(4-fluorophenyl)ethynyl]-N-(2-sulfamoylphenyl)benzamide
CID 12018921
N-[2-(hexanoylsulfamoyl)phenyl]-4-[(E)-oct-1-enyl]benzamide
CID 18544135
N-[2-(4-aminobutanoylamino)phenyl]-4-fluorobenzamide
CID 39192988
3-benzamido-4-[4-(fluoromethyl)anilino]-N-[2-(hexanoylsulfamoyl)phenyl]benzamide;fluoromethane
CID 143133230
4-tert-butyl-N-[2-[(4-fluorobenzoyl)amino]phenyl]benzamide
CID 10500600
4-fluoro-N-[2-(methanesulfonamido)phenyl]benzamide
CID 35368090
4-anilino-N-[2-(hexanoylsulfamoyl)phenyl]-3-nitrobenzamide
CID 58874798
N-[2-(hexanoylsulfamoyl)phenyl]-3-nitro-4-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]benzamide
CID 58874634
4-fluoro-N-(2-methyl-3-sulfamoylphenyl)benzamide
CID 61036384
N-(2-sulfamoylphenyl)-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzamide
CID 12018920

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-fluorophenyl)ethynyl]-N-[2-(5-oxohexanoylsulfamoyl)phenyl]benzamide?
The IUPAC name of 4-[2-(4-fluorophenyl)ethynyl]-N-[2-(5-oxohexanoylsulfamoyl)phenyl]benzamide (CID 10142067) is 4-[2-(4-fluorophenyl)ethynyl]-N-[2-(5-oxohexanoylsulfamoyl)phenyl]benzamide.
What is the SMILES notation for 4-[2-(4-fluorophenyl)ethynyl]-N-[2-(5-oxohexanoylsulfamoyl)phenyl]benzamide?
The canonical SMILES for 4-[2-(4-fluorophenyl)ethynyl]-N-[2-(5-oxohexanoylsulfamoyl)phenyl]benzamide is CC(=O)CCCC(=O)NS(=O)(=O)c1ccccc1NC(=O)c1ccc(C#Cc2ccc(F)cc2)cc1.
What is the InChIKey of 4-[2-(4-fluorophenyl)ethynyl]-N-[2-(5-oxohexanoylsulfamoyl)phenyl]benzamide?
The InChIKey is SUSOVABEAWKUQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN2O5S/c1-19(31)5-4-8-26(32)30-36(34,35)25-7-3-2-6-24(25)29-27(33)22-15-11-20(12-16-22)9-10-21-13-17-23(28)18-14-21/h2-3,6-7,11-18H,4-5,8H2,1H3,(H,29,33)(H,30,32).
What are the key properties of 4-[2-(4-fluorophenyl)ethynyl]-N-[2-(5-oxohexanoylsulfamoyl)phenyl]benzamide?
4-[2-(4-fluorophenyl)ethynyl]-N-[2-(5-oxohexanoylsulfamoyl)phenyl]benzamide has a molecular weight of 506.56 g/mol, XLogP of 4.04, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-fluorophenyl)ethynyl]-N-[2-(5-oxohexanoylsulfamoyl)phenyl]benzamide is sourced from PubChem (CID 10142067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).