3-(butylsulfamoyl)-N-(4-chloro-3-nitrophenyl)benzamide

C17H18ClN3O5S — CID 17226614

IUPAC3-(butylsulfamoyl)-N-(4-chloro-3-nitrophenyl)benzamide
SMILESCCCCNS(=O)(=O)c1cccc(C(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C17H18ClN3O5S/c1-2-3-9-19-27(25,26)14-6-4-5-12(10-14)17(22)20-13-7-8-15(18)16(11-13)21(23)24/h4-8,10-11,19H,2-3,9H2,1H3,(H,20,22)
InChIKeyWGMRGGWJYXBHLU-UHFFFAOYSA-N
MW411.87 g/mol
LogP3.58
Rot. Bonds8

About 3-(butylsulfamoyl)-N-(4-chloro-3-nitrophenyl)benzamide

3-(butylsulfamoyl)-N-(4-chloro-3-nitrophenyl)benzamide (PubChem CID 17226614) has the molecular formula C17H18ClN3O5S and a molecular weight of 411.87 g/mol. Its IUPAC name is 3-(butylsulfamoyl)-N-(4-chloro-3-nitrophenyl)benzamide.

Molecular Properties

Compound Name3-(butylsulfamoyl)-N-(4-chloro-3-nitrophenyl)benzamide
PubChem CID17226614
Molecular FormulaC17H18ClN3O5S
Molecular Weight411.87 g/mol
Exact Mass411.07
IUPAC Name3-(butylsulfamoyl)-N-(4-chloro-3-nitrophenyl)benzamide
SMILESCCCCNS(=O)(=O)c1cccc(C(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C17H18ClN3O5S/c1-2-3-9-19-27(25,26)14-6-4-5-12(10-14)17(22)20-13-7-8-15(18)16(11-13)21(23)24/h4-8,10-11,19H,2-3,9H2,1H3,(H,20,22)
InChIKeyWGMRGGWJYXBHLU-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

N-(3-chloro-4-methylphenyl)-3-(pentylsulfamoyl)benzamide
CID 109065382
3-(butylsulfamoyl)-N-(3-chloro-4-cyanophenyl)benzamide
CID 17226748
4-(butylsulfamoyl)-N-(3-chlorophenyl)benzamide
CID 109058758
3-[(2-chlorophenyl)sulfamoyl]-N-(4-methyl-3-nitrophenyl)benzamide
CID 39265874
N-[4-(butylsulfamoyl)phenyl]-3,5-dinitrobenzamide
CID 5052998
N-[3-(butylsulfamoyl)phenyl]-3-(ethylsulfonylamino)benzamide
CID 24672448
N-(4-chloro-2-methylphenyl)-3-(pentylsulfamoyl)benzamide
CID 109065381
N-[4-(hexylsulfamoyl)phenyl]-4-methoxy-3-nitrobenzamide
CID 4694490
N-(4-chloro-3-nitrophenyl)-3-dimethylarsanylbenzamide
CID 87759470
N-[3-(butylsulfamoyl)phenyl]-3-chloro-4,5-dimethoxybenzamide
CID 27992662
N-(4-chloro-3-nitrophenyl)-3-(2-methylpiperidin-1-yl)sulfonylbenzamide
CID 55363490
N-(4-butylphenyl)-4-chloro-3-nitrobenzamide
CID 3453151

Frequently Asked Questions

What is the IUPAC name of 3-(butylsulfamoyl)-N-(4-chloro-3-nitrophenyl)benzamide?
The IUPAC name of 3-(butylsulfamoyl)-N-(4-chloro-3-nitrophenyl)benzamide (CID 17226614) is 3-(butylsulfamoyl)-N-(4-chloro-3-nitrophenyl)benzamide.
What is the SMILES notation for 3-(butylsulfamoyl)-N-(4-chloro-3-nitrophenyl)benzamide?
The canonical SMILES for 3-(butylsulfamoyl)-N-(4-chloro-3-nitrophenyl)benzamide is CCCCNS(=O)(=O)c1cccc(C(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)c1.
What is the InChIKey of 3-(butylsulfamoyl)-N-(4-chloro-3-nitrophenyl)benzamide?
The InChIKey is WGMRGGWJYXBHLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O5S/c1-2-3-9-19-27(25,26)14-6-4-5-12(10-14)17(22)20-13-7-8-15(18)16(11-13)21(23)24/h4-8,10-11,19H,2-3,9H2,1H3,(H,20,22).
What are the key properties of 3-(butylsulfamoyl)-N-(4-chloro-3-nitrophenyl)benzamide?
3-(butylsulfamoyl)-N-(4-chloro-3-nitrophenyl)benzamide 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 3-(butylsulfamoyl)-N-(4-chloro-3-nitrophenyl)benzamide is sourced from PubChem (CID 17226614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).