N-[4-(acetylsulfamoyl)phenyl]-2-chloro-3,5-dinitrobenzamide

C15H11ClN4O8S — CID 4633767

IUPACN-[4-(acetylsulfamoyl)phenyl]-2-chloro-3,5-dinitrobenzamide
SMILESCC(=O)NS(=O)(=O)c1ccc(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2Cl)cc1
InChIInChI=1S/C15H11ClN4O8S/c1-8(21)18-29(27,28)11-4-2-9(3-5-11)17-15(22)12-6-10(19(23)24)7-13(14(12)16)20(25)26/h2-7H,1H3,(H,17,22)(H,18,21)
InChIKeyBORHZDQUIGYIOG-UHFFFAOYSA-N
MW442.79 g/mol
LogP2.23
Rot. Bonds6

About N-[4-(acetylsulfamoyl)phenyl]-2-chloro-3,5-dinitrobenzamide

N-[4-(acetylsulfamoyl)phenyl]-2-chloro-3,5-dinitrobenzamide (PubChem CID 4633767) has the molecular formula C15H11ClN4O8S and a molecular weight of 442.79 g/mol. Its IUPAC name is N-[4-(acetylsulfamoyl)phenyl]-2-chloro-3,5-dinitrobenzamide.

Molecular Properties

Compound NameN-[4-(acetylsulfamoyl)phenyl]-2-chloro-3,5-dinitrobenzamide
PubChem CID4633767
Molecular FormulaC15H11ClN4O8S
Molecular Weight442.79 g/mol
Exact Mass442.00
IUPAC NameN-[4-(acetylsulfamoyl)phenyl]-2-chloro-3,5-dinitrobenzamide
SMILESCC(=O)NS(=O)(=O)c1ccc(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2Cl)cc1
InChIInChI=1S/C15H11ClN4O8S/c1-8(21)18-29(27,28)11-4-2-9(3-5-11)17-15(22)12-6-10(19(23)24)7-13(14(12)16)20(25)26/h2-7H,1H3,(H,17,22)(H,18,21)
InChIKeyBORHZDQUIGYIOG-UHFFFAOYSA-N
XLogP2.23
TPSA178.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.79
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-(4-butan-2-ylphenyl)-2-chloro-3,5-dinitrobenzamide
CID 4628423
2-chloro-N-(4-chloro-3-nitrophenyl)-3,5-dinitrobenzamide
CID 4626962
2-chloro-N-(3-chloro-4-methylphenyl)-3,5-dinitrobenzamide
CID 4633443
2-chloro-3,5-dinitro-N-pyridin-3-ylbenzamide
CID 4633114
N-(4-chlorophenyl)-3,5-dinitro-2-(4-sulfamoylanilino)benzamide
CID 3918311
2-chloro-N-(2-methyl-3-nitrophenyl)-3,5-dinitrobenzamide
CID 4633766
2-chloro-N-(4,6-dimethylpyrimidin-2-yl)-3,5-dinitrobenzamide
CID 3276114
N-[4-(butylcarbamoylsulfamoyl)phenyl]-2-chloro-5-nitrobenzamide
CID 10204521
2-[(4-methylphenyl)carbamoyl]-4,6-dinitrophenolate
CID 7038048
2-chloro-N-(4-methyl-2-pyridinyl)-3,5-dinitrobenzamide
CID 4629189
N-(4-bromo-2-methylphenyl)-2-chloro-3,5-dinitrobenzamide
CID 4633258
2-chloro-5-methylsulfonyl-N-(4-nitrophenyl)benzamide
CID 39753595

Frequently Asked Questions

What is the IUPAC name of N-[4-(acetylsulfamoyl)phenyl]-2-chloro-3,5-dinitrobenzamide?
The IUPAC name of N-[4-(acetylsulfamoyl)phenyl]-2-chloro-3,5-dinitrobenzamide (CID 4633767) is N-[4-(acetylsulfamoyl)phenyl]-2-chloro-3,5-dinitrobenzamide.
What is the SMILES notation for N-[4-(acetylsulfamoyl)phenyl]-2-chloro-3,5-dinitrobenzamide?
The canonical SMILES for N-[4-(acetylsulfamoyl)phenyl]-2-chloro-3,5-dinitrobenzamide is CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2Cl)cc1.
What is the InChIKey of N-[4-(acetylsulfamoyl)phenyl]-2-chloro-3,5-dinitrobenzamide?
The InChIKey is BORHZDQUIGYIOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClN4O8S/c1-8(21)18-29(27,28)11-4-2-9(3-5-11)17-15(22)12-6-10(19(23)24)7-13(14(12)16)20(25)26/h2-7H,1H3,(H,17,22)(H,18,21).
What are the key properties of N-[4-(acetylsulfamoyl)phenyl]-2-chloro-3,5-dinitrobenzamide?
N-[4-(acetylsulfamoyl)phenyl]-2-chloro-3,5-dinitrobenzamide has a molecular weight of 442.79 g/mol, XLogP of 2.23, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(acetylsulfamoyl)phenyl]-2-chloro-3,5-dinitrobenzamide is sourced from PubChem (CID 4633767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).