3-benzamido-4-[4-(fluoromethyl)anilino]-N-[2-(hexanoylsulfamoyl)phenyl]benzamide;fluoromethane

C35H39F3N4O5S — CID 143133230

IUPAC3-benzamido-4-[4-(fluoromethyl)anilino]-N-[2-(hexanoylsulfamoyl)phenyl]benzamide;fluoromethane
SMILESCCCCCC(=O)NS(=O)(=O)c1ccccc1NC(=O)c1ccc(Nc2ccc(CF)cc2)c(NC(=O)c2ccccc2)c1.CF.CF
InChIInChI=1S/C33H33FN4O5S.2CH3F/c1-2-3-5-14-31(39)38-44(42,43)30-13-9-8-12-28(30)36-33(41)25-17-20-27(35-26-18-15-23(22-34)16-19-26)29(21-25)37-32(40)24-10-6-4-7-11-24;2*1-2/h4,6-13,15-21,35H,2-3,5,14,22H2,1H3,(H,36,41)(H,37,40)(H,38,39);2*1H3
InChIKeyWKFYMVANWYLCTG-UHFFFAOYSA-N
MW684.78 g/mol
LogP7.96
Rot. Bonds13

About 3-benzamido-4-[4-(fluoromethyl)anilino]-N-[2-(hexanoylsulfamoyl)phenyl]benzamide;fluoromethane

3-benzamido-4-[4-(fluoromethyl)anilino]-N-[2-(hexanoylsulfamoyl)phenyl]benzamide;fluoromethane (PubChem CID 143133230) has the molecular formula C35H39F3N4O5S and a molecular weight of 684.78 g/mol. Its IUPAC name is 3-benzamido-4-[4-(fluoromethyl)anilino]-N-[2-(hexanoylsulfamoyl)phenyl]benzamide;fluoromethane.

Molecular Properties

Compound Name3-benzamido-4-[4-(fluoromethyl)anilino]-N-[2-(hexanoylsulfamoyl)phenyl]benzamide;fluoromethane
PubChem CID143133230
Molecular FormulaC35H39F3N4O5S
Molecular Weight684.78 g/mol
Exact Mass684.26
IUPAC Name3-benzamido-4-[4-(fluoromethyl)anilino]-N-[2-(hexanoylsulfamoyl)phenyl]benzamide;fluoromethane
SMILESCCCCCC(=O)NS(=O)(=O)c1ccccc1NC(=O)c1ccc(Nc2ccc(CF)cc2)c(NC(=O)c2ccccc2)c1.CF.CF
InChIInChI=1S/C33H33FN4O5S.2CH3F/c1-2-3-5-14-31(39)38-44(42,43)30-13-9-8-12-28(30)36-33(41)25-17-20-27(35-26-18-15-23(22-34)16-19-26)29(21-25)37-32(40)24-10-6-4-7-11-24;2*1-2/h4,6-13,15-21,35H,2-3,5,14,22H2,1H3,(H,36,41)(H,37,40)(H,38,39);2*1H3
InChIKeyWKFYMVANWYLCTG-UHFFFAOYSA-N
XLogP7.96
TPSA133.47 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.78
LogP ≤ 57.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-anilino-N-[2-(hexanoylsulfamoyl)phenyl]-3-nitrobenzamide
CID 58874798
N-[2-(hexanoylsulfamoyl)phenyl]-4-[(E)-oct-1-enyl]benzamide
CID 18544135
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
N-[2-[[(9Z,12Z)-octadeca-9,12-dienoyl]sulfamoyl]phenyl]-3-phenylmethoxybenzamide
CID 59057406
N-[2-(hexanoylsulfamoyl)phenyl]-3-nitro-4-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]benzamide
CID 58874634
4-[2-(4-fluorophenyl)ethynyl]-N-[2-(5-oxohexanoylsulfamoyl)phenyl]benzamide
CID 10142067
N-[2-(hexanoylsulfamoyl)phenyl]-2-[3-(trifluoromethylsulfanyl)phenyl]quinoline-6-carboxamide
CID 58874527
N-[2-(hexanoylsulfamoyl)phenyl]-6-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyridine-3-carboxamide
CID 142263841
2-[[4-(hexanoylamino)benzoyl]amino]benzoic acid
CID 3756720
N-[4-(heptanoylamino)phenyl]benzamide
CID 54789055
4-(dodecanoylamino)-N-phenylbenzamide
CID 5109500

Frequently Asked Questions

What is the IUPAC name of 3-benzamido-4-[4-(fluoromethyl)anilino]-N-[2-(hexanoylsulfamoyl)phenyl]benzamide;fluoromethane?
The IUPAC name of 3-benzamido-4-[4-(fluoromethyl)anilino]-N-[2-(hexanoylsulfamoyl)phenyl]benzamide;fluoromethane (CID 143133230) is 3-benzamido-4-[4-(fluoromethyl)anilino]-N-[2-(hexanoylsulfamoyl)phenyl]benzamide;fluoromethane.
What is the SMILES notation for 3-benzamido-4-[4-(fluoromethyl)anilino]-N-[2-(hexanoylsulfamoyl)phenyl]benzamide;fluoromethane?
The canonical SMILES for 3-benzamido-4-[4-(fluoromethyl)anilino]-N-[2-(hexanoylsulfamoyl)phenyl]benzamide;fluoromethane is CCCCCC(=O)NS(=O)(=O)c1ccccc1NC(=O)c1ccc(Nc2ccc(CF)cc2)c(NC(=O)c2ccccc2)c1.CF.CF.
What is the InChIKey of 3-benzamido-4-[4-(fluoromethyl)anilino]-N-[2-(hexanoylsulfamoyl)phenyl]benzamide;fluoromethane?
The InChIKey is WKFYMVANWYLCTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33FN4O5S.2CH3F/c1-2-3-5-14-31(39)38-44(42,43)30-13-9-8-12-28(30)36-33(41)25-17-20-27(35-26-18-15-23(22-34)16-19-26)29(21-25)37-32(40)24-10-6-4-7-11-24;2*1-2/h4,6-13,15-21,35H,2-3,5,14,22H2,1H3,(H,36,41)(H,37,40)(H,38,39);2*1H3.
What are the key properties of 3-benzamido-4-[4-(fluoromethyl)anilino]-N-[2-(hexanoylsulfamoyl)phenyl]benzamide;fluoromethane?
3-benzamido-4-[4-(fluoromethyl)anilino]-N-[2-(hexanoylsulfamoyl)phenyl]benzamide;fluoromethane has a molecular weight of 684.78 g/mol, XLogP of 7.96, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzamido-4-[4-(fluoromethyl)anilino]-N-[2-(hexanoylsulfamoyl)phenyl]benzamide;fluoromethane is sourced from PubChem (CID 143133230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).