N-[4-(butylsulfamoyl)phenyl]-2-chloro-5-nitrobenzamide

C17H18ClN3O5S — CID 2187319

IUPACN-[4-(butylsulfamoyl)phenyl]-2-chloro-5-nitrobenzamide
SMILESCCCCNS(=O)(=O)c1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2Cl)cc1
InChIInChI=1S/C17H18ClN3O5S/c1-2-3-10-19-27(25,26)14-7-4-12(5-8-14)20-17(22)15-11-13(21(23)24)6-9-16(15)18/h4-9,11,19H,2-3,10H2,1H3,(H,20,22)
InChIKeyDPCUOTLLLVUMRD-UHFFFAOYSA-N
MW411.87 g/mol
LogP3.58
Rot. Bonds8

About N-[4-(butylsulfamoyl)phenyl]-2-chloro-5-nitrobenzamide

N-[4-(butylsulfamoyl)phenyl]-2-chloro-5-nitrobenzamide (PubChem CID 2187319) has the molecular formula C17H18ClN3O5S and a molecular weight of 411.87 g/mol. Its IUPAC name is N-[4-(butylsulfamoyl)phenyl]-2-chloro-5-nitrobenzamide.

Molecular Properties

Compound NameN-[4-(butylsulfamoyl)phenyl]-2-chloro-5-nitrobenzamide
PubChem CID2187319
Molecular FormulaC17H18ClN3O5S
Molecular Weight411.87 g/mol
Exact Mass411.07
IUPAC NameN-[4-(butylsulfamoyl)phenyl]-2-chloro-5-nitrobenzamide
SMILESCCCCNS(=O)(=O)c1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2Cl)cc1
InChIInChI=1S/C17H18ClN3O5S/c1-2-3-10-19-27(25,26)14-7-4-12(5-8-14)20-17(22)15-11-13(21(23)24)6-9-16(15)18/h4-9,11,19H,2-3,10H2,1H3,(H,20,22)
InChIKeyDPCUOTLLLVUMRD-UHFFFAOYSA-N
XLogP3.58
TPSA118.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.87
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

2-Chloro-5-nitrobenzanilide
CID 644213
2-chloro-N-(2-methylphenyl)-5-nitrobenzamide
CID 711412
2-chloro-N-(4-chlorophenyl)-5-nitrobenzamide
CID 711417
2-Chloro-N-(4-methylphenyl)-5-nitrobenzamide
CID 603507
2-chloro-5-[(dimethylamino)sulfonyl]-N-(3-nitrophenyl)benzamide
CID 1310207
2-chloro-N-(4-piperidin-1-ylsulfonylphenyl)benzamide
CID 1362650
N-[4-(acetylsulfamoyl)phenyl]-4-chloro-2-nitrobenzamide
CID 1371333
2-chloro-N-{4-[(dibutylamino)sulfonyl]phenyl}-4-nitrobenzamide
CID 2188356
2-chloro-N-(4-{[(3-ethoxypropyl)amino]sulfonyl}phenyl)-4-nitrobenzamide
CID 2226377
2-chloro-N-[4-(dimethylsulfamoyl)phenyl]-4,5-difluorobenzamide
CID 2672941
2-chloro-N-(4-morpholin-4-ylsulfonylphenyl)-4-nitrobenzamide
CID 2914346
2-chloro-5-[(dimethylamino)sulfonyl]-N-(2-nitrophenyl)benzamide
CID 2940613

Frequently Asked Questions

What is the IUPAC name of N-[4-(butylsulfamoyl)phenyl]-2-chloro-5-nitrobenzamide?
The IUPAC name of N-[4-(butylsulfamoyl)phenyl]-2-chloro-5-nitrobenzamide (CID 2187319) is N-[4-(butylsulfamoyl)phenyl]-2-chloro-5-nitrobenzamide.
What is the SMILES notation for N-[4-(butylsulfamoyl)phenyl]-2-chloro-5-nitrobenzamide?
The canonical SMILES for N-[4-(butylsulfamoyl)phenyl]-2-chloro-5-nitrobenzamide is CCCCNS(=O)(=O)c1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2Cl)cc1.
What is the InChIKey of N-[4-(butylsulfamoyl)phenyl]-2-chloro-5-nitrobenzamide?
The InChIKey is DPCUOTLLLVUMRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O5S/c1-2-3-10-19-27(25,26)14-7-4-12(5-8-14)20-17(22)15-11-13(21(23)24)6-9-16(15)18/h4-9,11,19H,2-3,10H2,1H3,(H,20,22).
What are the key properties of N-[4-(butylsulfamoyl)phenyl]-2-chloro-5-nitrobenzamide?
N-[4-(butylsulfamoyl)phenyl]-2-chloro-5-nitrobenzamide has a molecular weight of 411.87 g/mol, XLogP of 3.58, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(butylsulfamoyl)phenyl]-2-chloro-5-nitrobenzamide is sourced from PubChem (CID 2187319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).