2-chloro-5-nitro-N-(4-nitrophenyl)benzenesulfonamide

C12H8ClN3O6S — CID 7559501

IUPAC2-chloro-5-nitro-N-(4-nitrophenyl)benzenesulfonamide
SMILESO=[N+]([O-])c1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)cc1
InChIInChI=1S/C12H8ClN3O6S/c13-11-6-5-10(16(19)20)7-12(11)23(21,22)14-8-1-3-9(4-2-8)15(17)18/h1-7,14H
InChIKeyCYBFSBZIQFNIGU-UHFFFAOYSA-N
MW357.73 g/mol
LogP2.96
Rot. Bonds5

About 2-chloro-5-nitro-N-(4-nitrophenyl)benzenesulfonamide

2-chloro-5-nitro-N-(4-nitrophenyl)benzenesulfonamide (PubChem CID 7559501) has the molecular formula C12H8ClN3O6S and a molecular weight of 357.73 g/mol. Its IUPAC name is 2-chloro-5-nitro-N-(4-nitrophenyl)benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-5-nitro-N-(4-nitrophenyl)benzenesulfonamide
PubChem CID7559501
Molecular FormulaC12H8ClN3O6S
Molecular Weight357.73 g/mol
Exact Mass356.98
IUPAC Name2-chloro-5-nitro-N-(4-nitrophenyl)benzenesulfonamide
SMILESO=[N+]([O-])c1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)cc1
InChIInChI=1S/C12H8ClN3O6S/c13-11-6-5-10(16(19)20)7-12(11)23(21,22)14-8-1-3-9(4-2-8)15(17)18/h1-7,14H
InChIKeyCYBFSBZIQFNIGU-UHFFFAOYSA-N
XLogP2.96
TPSA132.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.73
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

2-chloro-N-(4-methylphenyl)-5-nitrobenzenesulfonamide
CID 2844050
2-chloro-N-(4-methoxyphenyl)-5-nitrobenzenesulfonamide
CID 2871205
2,5-dichloro-N-[4-(4-nitrophenyl)sulfanylphenyl]benzenesulfonamide
CID 3728349
4-chloro-2,5-dimethyl-N-(4-nitrophenyl)benzenesulfonamide
CID 22774128
N-(4-iodophenyl)-2-methyl-5-nitrobenzenesulfonamide
CID 2920673
2-chloro-N-(2-chloro-3-pyridinyl)-5-nitrobenzenesulfonamide
CID 60639935
2-chloro-5-nitro-N-(thiadiazol-5-yl)benzenesulfonamide
CID 114912145
N-(4-chloro-3-nitrophenyl)-2-methoxy-5-nitrobenzenesulfonamide
CID 18268802
2-chloro-N-(1-methylcyclopropyl)-5-nitrobenzenesulfonamide
CID 113485393
N-(5-bromo-2-pyridinyl)-2-chloro-5-nitrobenzenesulfonamide
CID 43389509
2-chloro-N-(6-fluoro-2-pyridinyl)-5-nitrobenzenesulfonamide
CID 104821583
2-chloro-N-(4-chloro-6,7,8,9-tetrahydrodibenzofuran-2-yl)-5-nitrobenzenesulfonamide
CID 4990147

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-nitro-N-(4-nitrophenyl)benzenesulfonamide?
The IUPAC name of 2-chloro-5-nitro-N-(4-nitrophenyl)benzenesulfonamide (CID 7559501) is 2-chloro-5-nitro-N-(4-nitrophenyl)benzenesulfonamide.
What is the SMILES notation for 2-chloro-5-nitro-N-(4-nitrophenyl)benzenesulfonamide?
The canonical SMILES for 2-chloro-5-nitro-N-(4-nitrophenyl)benzenesulfonamide is O=[N+]([O-])c1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)cc1.
What is the InChIKey of 2-chloro-5-nitro-N-(4-nitrophenyl)benzenesulfonamide?
The InChIKey is CYBFSBZIQFNIGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClN3O6S/c13-11-6-5-10(16(19)20)7-12(11)23(21,22)14-8-1-3-9(4-2-8)15(17)18/h1-7,14H.
What are the key properties of 2-chloro-5-nitro-N-(4-nitrophenyl)benzenesulfonamide?
2-chloro-5-nitro-N-(4-nitrophenyl)benzenesulfonamide has a molecular weight of 357.73 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-nitro-N-(4-nitrophenyl)benzenesulfonamide is sourced from PubChem (CID 7559501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).