N-(4-morpholin-4-ylsulfonylphenyl)-4-nitrobenzenesulfonamide

C16H17N3O7S2 — CID 2289817

IUPACN-(4-morpholin-4-ylsulfonylphenyl)-4-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1
InChIInChI=1S/C16H17N3O7S2/c20-19(21)14-3-7-15(8-4-14)27(22,23)17-13-1-5-16(6-2-13)28(24,25)18-9-11-26-12-10-18/h1-8,17H,9-12H2
InChIKeyQWZNKFYOBYTELF-UHFFFAOYSA-N
MW427.46 g/mol
LogP1.42
Rot. Bonds6

About N-(4-morpholin-4-ylsulfonylphenyl)-4-nitrobenzenesulfonamide

N-(4-morpholin-4-ylsulfonylphenyl)-4-nitrobenzenesulfonamide (PubChem CID 2289817) has the molecular formula C16H17N3O7S2 and a molecular weight of 427.46 g/mol. Its IUPAC name is N-(4-morpholin-4-ylsulfonylphenyl)-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(4-morpholin-4-ylsulfonylphenyl)-4-nitrobenzenesulfonamide
PubChem CID2289817
Molecular FormulaC16H17N3O7S2
Molecular Weight427.46 g/mol
Exact Mass427.05
IUPAC NameN-(4-morpholin-4-ylsulfonylphenyl)-4-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1
InChIInChI=1S/C16H17N3O7S2/c20-19(21)14-3-7-15(8-4-14)27(22,23)17-13-1-5-16(6-2-13)28(24,25)18-9-11-26-12-10-18/h1-8,17H,9-12H2
InChIKeyQWZNKFYOBYTELF-UHFFFAOYSA-N
XLogP1.42
TPSA135.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

4-(Morpholinosulfonyl)aniline
CID 210794
N-(4-fluorophenyl)-4-morpholin-4-ylsulfonylbenzenesulfonamide
CID 2105725
N-(2-Morpholin-4-yl-ethyl)-4-nitro-benzenesulfonamide
CID 743362
Benzenesulfonamide, 4-amino-N-[2-(4-morpholinyl)ethyl]-
CID 120569
N-(4-Morpholin-4-yl-phenyl)-2-nitrobenzenesulfonamide
CID 1118418
4-[(2,6-Dimethylmorpholin-4-yl)sulfonyl]aniline
CID 4388857
4-[(4-Nitrophenyl)sulfonyl]morpholine
CID 236269
4-nitro-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzenesulfonamide
CID 1077791
N-(2-methoxyethyl)-4-[(4-nitrophenyl)sulfonyl]piperazine-1-carbothioamide
CID 2225160
N-(2-Hydroxy-3-piperidin-1-yl-propyl)-4-nitro-N-phenyl-benzenesulfonamide
CID 2880679
4-{[(Morpholin-4-ylcarbonothioyl)thio]amino}benzenesulfonamide
CID 10019750
[4-[(4-Sulfamoylphenyl)sulfamoyl]anilino] morpholine-4-carbodithioate
CID 15546406

Frequently Asked Questions

What is the IUPAC name of N-(4-morpholin-4-ylsulfonylphenyl)-4-nitrobenzenesulfonamide?
The IUPAC name of N-(4-morpholin-4-ylsulfonylphenyl)-4-nitrobenzenesulfonamide (CID 2289817) is N-(4-morpholin-4-ylsulfonylphenyl)-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-(4-morpholin-4-ylsulfonylphenyl)-4-nitrobenzenesulfonamide?
The canonical SMILES for N-(4-morpholin-4-ylsulfonylphenyl)-4-nitrobenzenesulfonamide is O=[N+]([O-])c1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1.
What is the InChIKey of N-(4-morpholin-4-ylsulfonylphenyl)-4-nitrobenzenesulfonamide?
The InChIKey is QWZNKFYOBYTELF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O7S2/c20-19(21)14-3-7-15(8-4-14)27(22,23)17-13-1-5-16(6-2-13)28(24,25)18-9-11-26-12-10-18/h1-8,17H,9-12H2.
What are the key properties of N-(4-morpholin-4-ylsulfonylphenyl)-4-nitrobenzenesulfonamide?
N-(4-morpholin-4-ylsulfonylphenyl)-4-nitrobenzenesulfonamide has a molecular weight of 427.46 g/mol, XLogP of 1.42, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-morpholin-4-ylsulfonylphenyl)-4-nitrobenzenesulfonamide is sourced from PubChem (CID 2289817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).