2-[(4-nitrophenyl)sulfonylamino]benzenesulfonamide

C12H11N3O6S2 — CID 68782623

IUPAC2-[(4-nitrophenyl)sulfonylamino]benzenesulfonamide
SMILESNS(=O)(=O)c1ccccc1NS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H11N3O6S2/c13-22(18,19)12-4-2-1-3-11(12)14-23(20,21)10-7-5-9(6-8-10)15(16)17/h1-8,14H,(H2,13,18,19)
InChIKeyPCWVGEPALSDKRK-UHFFFAOYSA-N
MW357.37 g/mol
LogP1.04
Rot. Bonds5

About 2-[(4-nitrophenyl)sulfonylamino]benzenesulfonamide

2-[(4-nitrophenyl)sulfonylamino]benzenesulfonamide (PubChem CID 68782623) has the molecular formula C12H11N3O6S2 and a molecular weight of 357.37 g/mol. Its IUPAC name is 2-[(4-nitrophenyl)sulfonylamino]benzenesulfonamide.

Molecular Properties

Compound Name2-[(4-nitrophenyl)sulfonylamino]benzenesulfonamide
PubChem CID68782623
Molecular FormulaC12H11N3O6S2
Molecular Weight357.37 g/mol
Exact Mass357.01
IUPAC Name2-[(4-nitrophenyl)sulfonylamino]benzenesulfonamide
SMILESNS(=O)(=O)c1ccccc1NS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H11N3O6S2/c13-22(18,19)12-4-2-1-3-11(12)14-23(20,21)10-7-5-9(6-8-10)15(16)17/h1-8,14H,(H2,13,18,19)
InChIKeyPCWVGEPALSDKRK-UHFFFAOYSA-N
XLogP1.04
TPSA149.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.37
LogP ≤ 51.04
H-Bond Donors ≤ 52
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-[(4-tert-butylphenyl)sulfonylamino]benzenesulfonamide
CID 11508929
N-(2-ethylphenyl)-4-nitrobenzenesulfonamide
CID 3980128
3,4-difluoro-N-(2-sulfamoylphenyl)benzenesulfonamide
CID 75526090
3,5-dichloro-N-(2-sulfamoylphenyl)benzenesulfonamide
CID 47060111
N-(2-ethoxyphenyl)-4-nitrobenzenesulfonamide
CID 779776
4-nitro-N-(2,3,4,5,6-pentamethylphenyl)benzenesulfonamide
CID 101434436
2-[(3-methylphenyl)sulfonylamino]benzenesulfonamide
CID 57266876
1-(4-chlorophenyl)-3-[2-[(4-nitrophenyl)sulfonylamino]phenyl]urea
CID 171352632
N-(2,1,3-benzothiadiazol-4-yl)-4-nitrobenzenesulfonamide
CID 7031980
2-(methylamino)-4-nitrobenzenesulfonamide
CID 62144576
N-(2-amino-5-nitrophenyl)-4-chlorobenzenesulfonamide
CID 4313081
N-(2-methoxy-4-nitrophenyl)-4-nitrobenzenesulfonamide
CID 3300221

Frequently Asked Questions

What is the IUPAC name of 2-[(4-nitrophenyl)sulfonylamino]benzenesulfonamide?
The IUPAC name of 2-[(4-nitrophenyl)sulfonylamino]benzenesulfonamide (CID 68782623) is 2-[(4-nitrophenyl)sulfonylamino]benzenesulfonamide.
What is the SMILES notation for 2-[(4-nitrophenyl)sulfonylamino]benzenesulfonamide?
The canonical SMILES for 2-[(4-nitrophenyl)sulfonylamino]benzenesulfonamide is NS(=O)(=O)c1ccccc1NS(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-[(4-nitrophenyl)sulfonylamino]benzenesulfonamide?
The InChIKey is PCWVGEPALSDKRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O6S2/c13-22(18,19)12-4-2-1-3-11(12)14-23(20,21)10-7-5-9(6-8-10)15(16)17/h1-8,14H,(H2,13,18,19).
What are the key properties of 2-[(4-nitrophenyl)sulfonylamino]benzenesulfonamide?
2-[(4-nitrophenyl)sulfonylamino]benzenesulfonamide has a molecular weight of 357.37 g/mol, XLogP of 1.04, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-nitrophenyl)sulfonylamino]benzenesulfonamide is sourced from PubChem (CID 68782623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).