N-[4-(butylsulfamoyl)phenyl]-3,5-dinitrobenzamide

C17H18N4O7S — CID 5052998

IUPACN-[4-(butylsulfamoyl)phenyl]-3,5-dinitrobenzamide
SMILESCCCCNS(=O)(=O)c1ccc(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C17H18N4O7S/c1-2-3-8-18-29(27,28)16-6-4-13(5-7-16)19-17(22)12-9-14(20(23)24)11-15(10-12)21(25)26/h4-7,9-11,18H,2-3,8H2,1H3,(H,19,22)
InChIKeyBRUIRTKYFVVUAU-UHFFFAOYSA-N
MW422.42 g/mol
LogP2.83
Rot. Bonds9

About N-[4-(butylsulfamoyl)phenyl]-3,5-dinitrobenzamide

N-[4-(butylsulfamoyl)phenyl]-3,5-dinitrobenzamide (PubChem CID 5052998) has the molecular formula C17H18N4O7S and a molecular weight of 422.42 g/mol. Its IUPAC name is N-[4-(butylsulfamoyl)phenyl]-3,5-dinitrobenzamide.

Molecular Properties

Compound NameN-[4-(butylsulfamoyl)phenyl]-3,5-dinitrobenzamide
PubChem CID5052998
Molecular FormulaC17H18N4O7S
Molecular Weight422.42 g/mol
Exact Mass422.09
IUPAC NameN-[4-(butylsulfamoyl)phenyl]-3,5-dinitrobenzamide
SMILESCCCCNS(=O)(=O)c1ccc(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C17H18N4O7S/c1-2-3-8-18-29(27,28)16-6-4-13(5-7-16)19-17(22)12-9-14(20(23)24)11-15(10-12)21(25)26/h4-7,9-11,18H,2-3,8H2,1H3,(H,19,22)
InChIKeyBRUIRTKYFVVUAU-UHFFFAOYSA-N
XLogP2.83
TPSA161.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.42
LogP ≤ 52.83
H-Bond Donors ≤ 52
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'}

Analyze N-[4-(butylsulfamoyl)phenyl]-3,5-dinitrobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-(benzylsulfamoyl)phenyl]-3,5-dinitrobenzamide
CID 4928896
N-butyl-4-[(4-nitrophenyl)sulfonylamino]benzenesulfonamide
CID 4294887
N-[4-(dipropylsulfamoyl)phenyl]-3,5-dinitrobenzamide
CID 4929164
N-[4-(hexylsulfamoyl)phenyl]-4-methoxy-3-nitrobenzamide
CID 4694490
4-(butylsulfamoyl)-N-(4-cyanophenyl)benzamide
CID 109058795
N-[4-(butylsulfamoyl)phenyl]-1,3-benzodioxole-5-carboxamide
CID 2186552
3-(butylsulfamoyl)-N-(4-chloro-3-nitrophenyl)benzamide
CID 17226614
N-[4-(butylsulfamoyl)phenyl]-2-(2-nitrophenyl)acetamide
CID 2187430
N-(4-methylphenyl)-3,5-dinitrobenzamide
CID 3094563
N-[4-(butylsulfamoyl)phenyl]-2-methylbenzamide
CID 4278982
5-nitro-N-[4-(propylsulfamoyl)phenyl]furan-2-carboxamide
CID 17146702
4-(butylsulfamoyl)-N-(3-chlorophenyl)benzamide
CID 109058758

Frequently Asked Questions

What is the IUPAC name of N-[4-(butylsulfamoyl)phenyl]-3,5-dinitrobenzamide?
The IUPAC name of N-[4-(butylsulfamoyl)phenyl]-3,5-dinitrobenzamide (CID 5052998) is N-[4-(butylsulfamoyl)phenyl]-3,5-dinitrobenzamide.
What is the SMILES notation for N-[4-(butylsulfamoyl)phenyl]-3,5-dinitrobenzamide?
The canonical SMILES for N-[4-(butylsulfamoyl)phenyl]-3,5-dinitrobenzamide is CCCCNS(=O)(=O)c1ccc(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1.
What is the InChIKey of N-[4-(butylsulfamoyl)phenyl]-3,5-dinitrobenzamide?
The InChIKey is BRUIRTKYFVVUAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O7S/c1-2-3-8-18-29(27,28)16-6-4-13(5-7-16)19-17(22)12-9-14(20(23)24)11-15(10-12)21(25)26/h4-7,9-11,18H,2-3,8H2,1H3,(H,19,22).
What are the key properties of N-[4-(butylsulfamoyl)phenyl]-3,5-dinitrobenzamide?
N-[4-(butylsulfamoyl)phenyl]-3,5-dinitrobenzamide has a molecular weight of 422.42 g/mol, XLogP of 2.83, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(butylsulfamoyl)phenyl]-3,5-dinitrobenzamide is sourced from PubChem (CID 5052998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).