(1,3-dioxoisoindol-2-yl) 2-methyl-5-nitrobenzenesulfonate

C15H10N2O7S — CID 2197324

IUPAC(1,3-dioxoisoindol-2-yl) 2-methyl-5-nitrobenzenesulfonate
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)ON1C(=O)c2ccccc2C1=O
InChIInChI=1S/C15H10N2O7S/c1-9-6-7-10(17(20)21)8-13(9)25(22,23)24-16-14(18)11-4-2-3-5-12(11)15(16)19/h2-8H,1H3
InChIKeyDGTFSLPUYKCZEJ-UHFFFAOYSA-N
MW362.32 g/mol
LogP1.82
Rot. Bonds4

About (1,3-dioxoisoindol-2-yl) 2-methyl-5-nitrobenzenesulfonate

(1,3-dioxoisoindol-2-yl) 2-methyl-5-nitrobenzenesulfonate (PubChem CID 2197324) has the molecular formula C15H10N2O7S and a molecular weight of 362.32 g/mol. Its IUPAC name is (1,3-dioxoisoindol-2-yl) 2-methyl-5-nitrobenzenesulfonate.

Molecular Properties

Compound Name(1,3-dioxoisoindol-2-yl) 2-methyl-5-nitrobenzenesulfonate
PubChem CID2197324
Molecular FormulaC15H10N2O7S
Molecular Weight362.32 g/mol
Exact Mass362.02
IUPAC Name(1,3-dioxoisoindol-2-yl) 2-methyl-5-nitrobenzenesulfonate
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)ON1C(=O)c2ccccc2C1=O
InChIInChI=1S/C15H10N2O7S/c1-9-6-7-10(17(20)21)8-13(9)25(22,23)24-16-14(18)11-4-2-3-5-12(11)15(16)19/h2-8H,1H3
InChIKeyDGTFSLPUYKCZEJ-UHFFFAOYSA-N
XLogP1.82
TPSA123.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.32
LogP ≤ 51.82
H-Bond Donors ≤ 50
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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (1,3-dioxoisoindol-2-yl) 2-methyl-5-nitrobenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

phenyl 2-methyl-5-nitrobenzenesulfonate
CID 2268936
(2-methoxyphenyl) 2-methyl-5-nitrobenzenesulfonate
CID 26946746
2-methyl-5-nitrobenzenesulfonyl chloride
CID 8457
[5-[2-(2,5-dimethylphenyl)sulfonyloxy-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl] 2,5-dimethylbenzenesulfonate
CID 23023038
sodium 2-methyl-5-nitrobenzenesulfonic acid
CID 23718308
2-(2-methyl-4-nitrophenyl)benzenesulfonamide
CID 154684688
N-[(2-methoxyphenyl)methyl]-2-methyl-5-nitrobenzenesulfonamide
CID 26948552
2-methyl-5-nitro-N-(2-phenylphenyl)benzenesulfonamide
CID 2961153
2-(2-methoxyphenyl)-1-methyl-4-nitrobenzene
CID 11550497
N,2-dimethyl-5-nitro-N-phenylbenzenesulfonamide
CID 2920408
2-(diethylamino)ethyl 2-methyl-5-nitrobenzenesulfonate
CID 2244180
N-methyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-4-amine
CID 119979756

Frequently Asked Questions

What is the IUPAC name of (1,3-dioxoisoindol-2-yl) 2-methyl-5-nitrobenzenesulfonate?
The IUPAC name of (1,3-dioxoisoindol-2-yl) 2-methyl-5-nitrobenzenesulfonate (CID 2197324) is (1,3-dioxoisoindol-2-yl) 2-methyl-5-nitrobenzenesulfonate.
What is the SMILES notation for (1,3-dioxoisoindol-2-yl) 2-methyl-5-nitrobenzenesulfonate?
The canonical SMILES for (1,3-dioxoisoindol-2-yl) 2-methyl-5-nitrobenzenesulfonate is Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)ON1C(=O)c2ccccc2C1=O.
What is the InChIKey of (1,3-dioxoisoindol-2-yl) 2-methyl-5-nitrobenzenesulfonate?
The InChIKey is DGTFSLPUYKCZEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N2O7S/c1-9-6-7-10(17(20)21)8-13(9)25(22,23)24-16-14(18)11-4-2-3-5-12(11)15(16)19/h2-8H,1H3.
What are the key properties of (1,3-dioxoisoindol-2-yl) 2-methyl-5-nitrobenzenesulfonate?
(1,3-dioxoisoindol-2-yl) 2-methyl-5-nitrobenzenesulfonate has a molecular weight of 362.32 g/mol, XLogP of 1.82, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dioxoisoindol-2-yl) 2-methyl-5-nitrobenzenesulfonate is sourced from PubChem (CID 2197324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).