N-(2-methoxy-5-nitrophenyl)-4-methylsulfonylbenzenesulfonamide

C14H14N2O7S2 — CID 39392767

IUPACN-(2-methoxy-5-nitrophenyl)-4-methylsulfonylbenzenesulfonamide
SMILESCOc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C14H14N2O7S2/c1-23-14-8-3-10(16(17)18)9-13(14)15-25(21,22)12-6-4-11(5-7-12)24(2,19)20/h3-9,15H,1-2H3
InChIKeyLNBDNCZDCXWZTP-UHFFFAOYSA-N
MW386.41 g/mol
LogP1.81
Rot. Bonds6

About N-(2-methoxy-5-nitrophenyl)-4-methylsulfonylbenzenesulfonamide

N-(2-methoxy-5-nitrophenyl)-4-methylsulfonylbenzenesulfonamide (PubChem CID 39392767) has the molecular formula C14H14N2O7S2 and a molecular weight of 386.41 g/mol. Its IUPAC name is N-(2-methoxy-5-nitrophenyl)-4-methylsulfonylbenzenesulfonamide.

Molecular Properties

Compound NameN-(2-methoxy-5-nitrophenyl)-4-methylsulfonylbenzenesulfonamide
PubChem CID39392767
Molecular FormulaC14H14N2O7S2
Molecular Weight386.41 g/mol
Exact Mass386.02
IUPAC NameN-(2-methoxy-5-nitrophenyl)-4-methylsulfonylbenzenesulfonamide
SMILESCOc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C14H14N2O7S2/c1-23-14-8-3-10(16(17)18)9-13(14)15-25(21,22)12-6-4-11(5-7-12)24(2,19)20/h3-9,15H,1-2H3
InChIKeyLNBDNCZDCXWZTP-UHFFFAOYSA-N
XLogP1.81
TPSA132.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.41
LogP ≤ 51.81
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

N-(2-methoxy-5-nitrophenyl)benzenesulfonamide
CID 798871
N-(2-methoxy-4-nitrophenyl)-4-nitrobenzenesulfonamide
CID 3300221
3-cyano-N-(2-methoxy-5-nitrophenyl)benzenesulfonamide
CID 7938488
N-(2,5-dimethoxyphenyl)-3-nitrobenzenesulfonamide
CID 2885763
N-(2-methoxy-4-nitrophenyl)-4-propan-2-ylbenzenesulfonamide
CID 22774306
N-(2,5-dimethoxyphenyl)-2-methoxy-5-nitrobenzenesulfonamide
CID 8822749
N-(5-chloro-2-methoxyphenyl)-2-methoxy-5-nitrobenzenesulfonamide
CID 8822417
N-[4-[(2,5-dimethoxyphenyl)sulfamoyl]phenyl]-2-methyl-5-nitrobenzenesulfonamide
CID 21367365
2-methoxy-N-(2-methoxyphenyl)-5-nitrobenzenesulfonamide
CID 3627288
N-(2-methoxyphenyl)-3-nitrobenzenesulfonamide
CID 2834884
1-[4-[(2-methoxy-5-nitrophenyl)sulfamoyl]benzoyl]piperidine-4-carboxamide
CID 43002026
N,N-diethyl-4-methoxy-3-[(3-nitrophenyl)sulfonylamino]benzenesulfonamide
CID 2952239

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxy-5-nitrophenyl)-4-methylsulfonylbenzenesulfonamide?
The IUPAC name of N-(2-methoxy-5-nitrophenyl)-4-methylsulfonylbenzenesulfonamide (CID 39392767) is N-(2-methoxy-5-nitrophenyl)-4-methylsulfonylbenzenesulfonamide.
What is the SMILES notation for N-(2-methoxy-5-nitrophenyl)-4-methylsulfonylbenzenesulfonamide?
The canonical SMILES for N-(2-methoxy-5-nitrophenyl)-4-methylsulfonylbenzenesulfonamide is COc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of N-(2-methoxy-5-nitrophenyl)-4-methylsulfonylbenzenesulfonamide?
The InChIKey is LNBDNCZDCXWZTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O7S2/c1-23-14-8-3-10(16(17)18)9-13(14)15-25(21,22)12-6-4-11(5-7-12)24(2,19)20/h3-9,15H,1-2H3.
What are the key properties of N-(2-methoxy-5-nitrophenyl)-4-methylsulfonylbenzenesulfonamide?
N-(2-methoxy-5-nitrophenyl)-4-methylsulfonylbenzenesulfonamide has a molecular weight of 386.41 g/mol, XLogP of 1.81, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxy-5-nitrophenyl)-4-methylsulfonylbenzenesulfonamide is sourced from PubChem (CID 39392767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).