2-methyl-5-nitro-N-(2-oxo-1,3-benzoxathiol-5-yl)benzenesulfonamide

C14H10N2O6S2 — CID 2939868

IUPAC2-methyl-5-nitro-N-(2-oxo-1,3-benzoxathiol-5-yl)benzenesulfonamide
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc2oc(=O)sc2c1
InChIInChI=1S/C14H10N2O6S2/c1-8-2-4-10(16(18)19)7-13(8)24(20,21)15-9-3-5-11-12(6-9)23-14(17)22-11/h2-7,15H,1H3
InChIKeyZOZOTONYJBKVLQ-UHFFFAOYSA-N
MW366.38 g/mol
LogP2.87
Rot. Bonds4

About 2-methyl-5-nitro-N-(2-oxo-1,3-benzoxathiol-5-yl)benzenesulfonamide

2-methyl-5-nitro-N-(2-oxo-1,3-benzoxathiol-5-yl)benzenesulfonamide (PubChem CID 2939868) has the molecular formula C14H10N2O6S2 and a molecular weight of 366.38 g/mol. Its IUPAC name is 2-methyl-5-nitro-N-(2-oxo-1,3-benzoxathiol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name2-methyl-5-nitro-N-(2-oxo-1,3-benzoxathiol-5-yl)benzenesulfonamide
PubChem CID2939868
Molecular FormulaC14H10N2O6S2
Molecular Weight366.38 g/mol
Exact Mass366.00
IUPAC Name2-methyl-5-nitro-N-(2-oxo-1,3-benzoxathiol-5-yl)benzenesulfonamide
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc2oc(=O)sc2c1
InChIInChI=1S/C14H10N2O6S2/c1-8-2-4-10(16(18)19)7-13(8)24(20,21)15-9-3-5-11-12(6-9)23-14(17)22-11/h2-7,15H,1H3
InChIKeyZOZOTONYJBKVLQ-UHFFFAOYSA-N
XLogP2.87
TPSA119.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.38
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_carbonate_A(15)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-methyl-5-nitro-N-(2-oxochromen-6-yl)benzenesulfonamide
CID 55865536
2-methyl-N-(4-methyl-3-nitrophenyl)-5-nitrobenzenesulfonamide
CID 2796554
N-(4-iodophenyl)-2-methyl-5-nitrobenzenesulfonamide
CID 2920673
N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-methyl-5-nitrobenzenesulfonamide
CID 100542346
2,4,6-trimethyl-N-(2-oxo-1,3-benzoxathiol-5-yl)benzenesulfonamide
CID 3552308
N-(4-fluorophenyl)-2-methyl-5-nitrobenzenesulfonamide
CID 2796540
4-tert-butyl-N-(2-oxo-1,3-benzoxathiol-5-yl)benzenesulfonamide
CID 7014167
methyl 2-methyl-5-[(2-methyl-5-nitrophenyl)sulfonylamino]-1-benzofuran-3-carboxylate
CID 7113484
2-methyl-5-nitro-N-[4-(phenylsulfamoyl)phenyl]benzenesulfonamide
CID 21173747
2-methyl-N-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]-5-nitrobenzenesulfonamide
CID 7635830
ethyl 2-methyl-5-[(2-methyl-5-nitrophenyl)sulfonylamino]-1-benzofuran-3-carboxylate
CID 4089737
4-fluoro-N-(2-oxo-1,3-benzoxathiol-5-yl)benzenesulfonamide
CID 697338

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-nitro-N-(2-oxo-1,3-benzoxathiol-5-yl)benzenesulfonamide?
The IUPAC name of 2-methyl-5-nitro-N-(2-oxo-1,3-benzoxathiol-5-yl)benzenesulfonamide (CID 2939868) is 2-methyl-5-nitro-N-(2-oxo-1,3-benzoxathiol-5-yl)benzenesulfonamide.
What is the SMILES notation for 2-methyl-5-nitro-N-(2-oxo-1,3-benzoxathiol-5-yl)benzenesulfonamide?
The canonical SMILES for 2-methyl-5-nitro-N-(2-oxo-1,3-benzoxathiol-5-yl)benzenesulfonamide is Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc2oc(=O)sc2c1.
What is the InChIKey of 2-methyl-5-nitro-N-(2-oxo-1,3-benzoxathiol-5-yl)benzenesulfonamide?
The InChIKey is ZOZOTONYJBKVLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2O6S2/c1-8-2-4-10(16(18)19)7-13(8)24(20,21)15-9-3-5-11-12(6-9)23-14(17)22-11/h2-7,15H,1H3.
What are the key properties of 2-methyl-5-nitro-N-(2-oxo-1,3-benzoxathiol-5-yl)benzenesulfonamide?
2-methyl-5-nitro-N-(2-oxo-1,3-benzoxathiol-5-yl)benzenesulfonamide has a molecular weight of 366.38 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-nitro-N-(2-oxo-1,3-benzoxathiol-5-yl)benzenesulfonamide is sourced from PubChem (CID 2939868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).