4-anilino-N-[2-(hexanoylsulfamoyl)phenyl]-3-nitrobenzamide

C25H26N4O6S — CID 58874798

IUPAC4-anilino-N-[2-(hexanoylsulfamoyl)phenyl]-3-nitrobenzamide
SMILESCCCCCC(=O)NS(=O)(=O)c1ccccc1NC(=O)c1ccc(Nc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C25H26N4O6S/c1-2-3-5-14-24(30)28-36(34,35)23-13-9-8-12-21(23)27-25(31)18-15-16-20(22(17-18)29(32)33)26-19-10-6-4-7-11-19/h4,6-13,15-17,26H,2-3,5,14H2,1H3,(H,27,31)(H,28,30)
InChIKeyCQBOZYIUIRFGFK-UHFFFAOYSA-N
MW510.57 g/mol
LogP4.98
Rot. Bonds11

About 4-anilino-N-[2-(hexanoylsulfamoyl)phenyl]-3-nitrobenzamide

4-anilino-N-[2-(hexanoylsulfamoyl)phenyl]-3-nitrobenzamide (PubChem CID 58874798) has the molecular formula C25H26N4O6S and a molecular weight of 510.57 g/mol. Its IUPAC name is 4-anilino-N-[2-(hexanoylsulfamoyl)phenyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-anilino-N-[2-(hexanoylsulfamoyl)phenyl]-3-nitrobenzamide
PubChem CID58874798
Molecular FormulaC25H26N4O6S
Molecular Weight510.57 g/mol
Exact Mass510.16
IUPAC Name4-anilino-N-[2-(hexanoylsulfamoyl)phenyl]-3-nitrobenzamide
SMILESCCCCCC(=O)NS(=O)(=O)c1ccccc1NC(=O)c1ccc(Nc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C25H26N4O6S/c1-2-3-5-14-24(30)28-36(34,35)23-13-9-8-12-21(23)27-25(31)18-15-16-20(22(17-18)29(32)33)26-19-10-6-4-7-11-19/h4,6-13,15-17,26H,2-3,5,14H2,1H3,(H,27,31)(H,28,30)
InChIKeyCQBOZYIUIRFGFK-UHFFFAOYSA-N
XLogP4.98
TPSA147.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.57
LogP ≤ 54.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

N-[2-(hexanoylsulfamoyl)phenyl]-3-nitro-4-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]benzamide
CID 58874634
3-benzamido-4-[4-(fluoromethyl)anilino]-N-[2-(hexanoylsulfamoyl)phenyl]benzamide;fluoromethane
CID 143133230
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
4-anilino-N-methyl-3-nitrobenzamide
CID 47122651
4-anilino-N-ethoxy-3-nitrobenzamide
CID 18169038
N-[2-[[(9Z,12Z)-octadeca-9,12-dienoyl]sulfamoyl]phenyl]-3-phenylmethoxybenzamide
CID 59057406
N-(5-acetamido-2-methylphenyl)-4-anilino-3-nitrobenzamide
CID 55691880
4-anilino-3-nitrobenzoic acid
CID 3824366
methyl 4-[(4-anilino-3-nitrobenzoyl)amino]butanoate
CID 60592651
N-[3-[[acetyl(ethyl)amino]methyl]phenyl]-4-anilino-3-nitrobenzamide
CID 38809102
N-[2-(hexanoylsulfamoyl)phenyl]-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzamide
CID 10303046

Frequently Asked Questions

What is the IUPAC name of 4-anilino-N-[2-(hexanoylsulfamoyl)phenyl]-3-nitrobenzamide?
The IUPAC name of 4-anilino-N-[2-(hexanoylsulfamoyl)phenyl]-3-nitrobenzamide (CID 58874798) is 4-anilino-N-[2-(hexanoylsulfamoyl)phenyl]-3-nitrobenzamide.
What is the SMILES notation for 4-anilino-N-[2-(hexanoylsulfamoyl)phenyl]-3-nitrobenzamide?
The canonical SMILES for 4-anilino-N-[2-(hexanoylsulfamoyl)phenyl]-3-nitrobenzamide is CCCCCC(=O)NS(=O)(=O)c1ccccc1NC(=O)c1ccc(Nc2ccccc2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-anilino-N-[2-(hexanoylsulfamoyl)phenyl]-3-nitrobenzamide?
The InChIKey is CQBOZYIUIRFGFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O6S/c1-2-3-5-14-24(30)28-36(34,35)23-13-9-8-12-21(23)27-25(31)18-15-16-20(22(17-18)29(32)33)26-19-10-6-4-7-11-19/h4,6-13,15-17,26H,2-3,5,14H2,1H3,(H,27,31)(H,28,30).
What are the key properties of 4-anilino-N-[2-(hexanoylsulfamoyl)phenyl]-3-nitrobenzamide?
4-anilino-N-[2-(hexanoylsulfamoyl)phenyl]-3-nitrobenzamide has a molecular weight of 510.57 g/mol, XLogP of 4.98, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-anilino-N-[2-(hexanoylsulfamoyl)phenyl]-3-nitrobenzamide is sourced from PubChem (CID 58874798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).