N-[2-(hexanoylsulfamoyl)phenyl]-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzamide

C28H25F3N2O5S — CID 10303046

IUPACN-[2-(hexanoylsulfamoyl)phenyl]-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzamide
SMILESCCCCCC(=O)NS(=O)(=O)c1ccccc1NC(=O)c1ccc(C#Cc2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C28H25F3N2O5S/c1-2-3-4-9-26(34)33-39(36,37)25-8-6-5-7-24(25)32-27(35)22-16-12-20(13-17-22)10-11-21-14-18-23(19-15-21)38-28(29,30)31/h5-8,12-19H,2-4,9H2,1H3,(H,32,35)(H,33,34)
InChIKeyABBGYESRWCPXGU-UHFFFAOYSA-N
MW558.58 g/mol
LogP5.62
Rot. Bonds9

About N-[2-(hexanoylsulfamoyl)phenyl]-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzamide

N-[2-(hexanoylsulfamoyl)phenyl]-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzamide (PubChem CID 10303046) has the molecular formula C28H25F3N2O5S and a molecular weight of 558.58 g/mol. Its IUPAC name is N-[2-(hexanoylsulfamoyl)phenyl]-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzamide.

Molecular Properties

Compound NameN-[2-(hexanoylsulfamoyl)phenyl]-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzamide
PubChem CID10303046
Molecular FormulaC28H25F3N2O5S
Molecular Weight558.58 g/mol
Exact Mass558.14
IUPAC NameN-[2-(hexanoylsulfamoyl)phenyl]-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzamide
SMILESCCCCCC(=O)NS(=O)(=O)c1ccccc1NC(=O)c1ccc(C#Cc2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C28H25F3N2O5S/c1-2-3-4-9-26(34)33-39(36,37)25-8-6-5-7-24(25)32-27(35)22-16-12-20(13-17-22)10-11-21-14-18-23(19-15-21)38-28(29,30)31/h5-8,12-19H,2-4,9H2,1H3,(H,32,35)(H,33,34)
InChIKeyABBGYESRWCPXGU-UHFFFAOYSA-N
XLogP5.62
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.58
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-sulfamoylphenyl)-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzamide
CID 12018920
4-[2-(4-fluorophenyl)ethynyl]-N-[2-(5-oxohexanoylsulfamoyl)phenyl]benzamide
CID 10142067
N-[2-(hexanoylsulfamoyl)phenyl]-4-[(E)-oct-1-enyl]benzamide
CID 18544135
3-benzamido-4-[4-(fluoromethyl)anilino]-N-[2-(hexanoylsulfamoyl)phenyl]benzamide;fluoromethane
CID 143133230
N-[2-(hexanoylsulfamoyl)phenyl]-6-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyridine-3-carboxamide
CID 142263841
N-(2-sulfamoylphenyl)-2-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzamide
CID 22645726
N-[2-(hexanoylsulfamoyl)phenyl]-3-nitro-4-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]benzamide
CID 58874634
4-anilino-N-[2-(hexanoylsulfamoyl)phenyl]-3-nitrobenzamide
CID 58874798
N-(2-tert-butylphenyl)-4-(trifluoromethoxy)benzamide
CID 2441416
N-(2-ethoxyphenyl)-4-(trifluoromethoxy)benzamide
CID 7935075
N-[2-[[(9Z,12Z)-octadeca-9,12-dienoyl]sulfamoyl]phenyl]-3-phenylmethoxybenzamide
CID 59057406

Frequently Asked Questions

What is the IUPAC name of N-[2-(hexanoylsulfamoyl)phenyl]-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzamide?
The IUPAC name of N-[2-(hexanoylsulfamoyl)phenyl]-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzamide (CID 10303046) is N-[2-(hexanoylsulfamoyl)phenyl]-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzamide.
What is the SMILES notation for N-[2-(hexanoylsulfamoyl)phenyl]-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzamide?
The canonical SMILES for N-[2-(hexanoylsulfamoyl)phenyl]-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzamide is CCCCCC(=O)NS(=O)(=O)c1ccccc1NC(=O)c1ccc(C#Cc2ccc(OC(F)(F)F)cc2)cc1.
What is the InChIKey of N-[2-(hexanoylsulfamoyl)phenyl]-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzamide?
The InChIKey is ABBGYESRWCPXGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F3N2O5S/c1-2-3-4-9-26(34)33-39(36,37)25-8-6-5-7-24(25)32-27(35)22-16-12-20(13-17-22)10-11-21-14-18-23(19-15-21)38-28(29,30)31/h5-8,12-19H,2-4,9H2,1H3,(H,32,35)(H,33,34).
What are the key properties of N-[2-(hexanoylsulfamoyl)phenyl]-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzamide?
N-[2-(hexanoylsulfamoyl)phenyl]-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzamide has a molecular weight of 558.58 g/mol, XLogP of 5.62, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(hexanoylsulfamoyl)phenyl]-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzamide is sourced from PubChem (CID 10303046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).