N-[2-(hexanoylsulfamoyl)phenyl]-3-nitro-4-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]benzamide

C26H21F7N4O6S — CID 58874634

IUPACN-[2-(hexanoylsulfamoyl)phenyl]-3-nitro-4-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]benzamide
SMILESCCCCCC(=O)NS(=O)(=O)c1ccccc1NC(=O)c1ccc(Nc2c(F)c(F)c(C(F)(F)F)c(F)c2F)c([N+](=O)[O-])c1
InChIInChI=1S/C26H21F7N4O6S/c1-2-3-4-9-18(38)36-44(42,43)17-8-6-5-7-15(17)35-25(39)13-10-11-14(16(12-13)37(40)41)34-24-22(29)20(27)19(26(31,32)33)21(28)23(24)30/h5-8,10-12,34H,2-4,9H2,1H3,(H,35,39)(H,36,38)
InChIKeyGOVNZFIKINKINV-UHFFFAOYSA-N
MW650.53 g/mol
LogP6.55
Rot. Bonds11

About N-[2-(hexanoylsulfamoyl)phenyl]-3-nitro-4-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]benzamide

N-[2-(hexanoylsulfamoyl)phenyl]-3-nitro-4-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]benzamide (PubChem CID 58874634) has the molecular formula C26H21F7N4O6S and a molecular weight of 650.53 g/mol. Its IUPAC name is N-[2-(hexanoylsulfamoyl)phenyl]-3-nitro-4-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]benzamide.

Molecular Properties

Compound NameN-[2-(hexanoylsulfamoyl)phenyl]-3-nitro-4-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]benzamide
PubChem CID58874634
Molecular FormulaC26H21F7N4O6S
Molecular Weight650.53 g/mol
Exact Mass650.11
IUPAC NameN-[2-(hexanoylsulfamoyl)phenyl]-3-nitro-4-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]benzamide
SMILESCCCCCC(=O)NS(=O)(=O)c1ccccc1NC(=O)c1ccc(Nc2c(F)c(F)c(C(F)(F)F)c(F)c2F)c([N+](=O)[O-])c1
InChIInChI=1S/C26H21F7N4O6S/c1-2-3-4-9-18(38)36-44(42,43)17-8-6-5-7-15(17)35-25(39)13-10-11-14(16(12-13)37(40)41)34-24-22(29)20(27)19(26(31,32)33)21(28)23(24)30/h5-8,10-12,34H,2-4,9H2,1H3,(H,35,39)(H,36,38)
InChIKeyGOVNZFIKINKINV-UHFFFAOYSA-N
XLogP6.55
TPSA147.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.53
LogP ≤ 56.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-anilino-N-[2-(hexanoylsulfamoyl)phenyl]-3-nitrobenzamide
CID 58874798
3-benzamido-4-[4-(fluoromethyl)anilino]-N-[2-(hexanoylsulfamoyl)phenyl]benzamide;fluoromethane
CID 143133230
N-[2-(hexanoylsulfamoyl)phenyl]-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzamide
CID 10303046
N-[2-(decanoylsulfamoyl)phenyl]-4-(2-phenylethynyl)benzamide;4-(2-phenylethynyl)-N-(2-sulfamoylphenyl)benzamide
CID 158399066
4-[2-(4-fluorophenyl)ethynyl]-N-[2-(5-oxohexanoylsulfamoyl)phenyl]benzamide
CID 10142067
N-[2-[[(9Z,12Z)-octadeca-9,12-dienoyl]sulfamoyl]phenyl]-3-phenylmethoxybenzamide
CID 59057406
N-(2-fluorophenyl)-4-methylsulfonyl-3-nitrobenzamide
CID 26114846
N-(2-methylphenyl)-4-[2-nitro-4-(trifluoromethyl)anilino]benzamide
CID 143133205
N-(4-methoxy-2-nitrophenyl)sulfonylpentanamide
CID 47052146
N-butyl-4-(butylamino)-3-nitrobenzamide
CID 10957327
4-(ethylamino)-N-naphthalen-2-yl-3-nitrobenzamide
CID 26087424
4-methyl-3-nitro-N-[2-(trifluoromethoxy)phenyl]benzamide
CID 17396372

Frequently Asked Questions

What is the IUPAC name of N-[2-(hexanoylsulfamoyl)phenyl]-3-nitro-4-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]benzamide?
The IUPAC name of N-[2-(hexanoylsulfamoyl)phenyl]-3-nitro-4-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]benzamide (CID 58874634) is N-[2-(hexanoylsulfamoyl)phenyl]-3-nitro-4-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]benzamide.
What is the SMILES notation for N-[2-(hexanoylsulfamoyl)phenyl]-3-nitro-4-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]benzamide?
The canonical SMILES for N-[2-(hexanoylsulfamoyl)phenyl]-3-nitro-4-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]benzamide is CCCCCC(=O)NS(=O)(=O)c1ccccc1NC(=O)c1ccc(Nc2c(F)c(F)c(C(F)(F)F)c(F)c2F)c([N+](=O)[O-])c1.
What is the InChIKey of N-[2-(hexanoylsulfamoyl)phenyl]-3-nitro-4-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]benzamide?
The InChIKey is GOVNZFIKINKINV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F7N4O6S/c1-2-3-4-9-18(38)36-44(42,43)17-8-6-5-7-15(17)35-25(39)13-10-11-14(16(12-13)37(40)41)34-24-22(29)20(27)19(26(31,32)33)21(28)23(24)30/h5-8,10-12,34H,2-4,9H2,1H3,(H,35,39)(H,36,38).
What are the key properties of N-[2-(hexanoylsulfamoyl)phenyl]-3-nitro-4-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]benzamide?
N-[2-(hexanoylsulfamoyl)phenyl]-3-nitro-4-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]benzamide has a molecular weight of 650.53 g/mol, XLogP of 6.55, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(hexanoylsulfamoyl)phenyl]-3-nitro-4-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]benzamide is sourced from PubChem (CID 58874634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).