2-(3-methyl-2-nitrophenyl)sulfonylethanesulfonamide

C9H12N2O6S2 — CID 114041927

IUPAC2-(3-methyl-2-nitrophenyl)sulfonylethanesulfonamide
SMILESCc1cccc(S(=O)(=O)CCS(N)(=O)=O)c1[N+](=O)[O-]
InChIInChI=1S/C9H12N2O6S2/c1-7-3-2-4-8(9(7)11(12)13)18(14,15)5-6-19(10,16)17/h2-4H,5-6H2,1H3,(H2,10,16,17)
InChIKeyPRABAZHIFGAZMD-UHFFFAOYSA-N
MW308.34 g/mol
LogP-0.03
Rot. Bonds5

About 2-(3-methyl-2-nitrophenyl)sulfonylethanesulfonamide

2-(3-methyl-2-nitrophenyl)sulfonylethanesulfonamide (PubChem CID 114041927) has the molecular formula C9H12N2O6S2 and a molecular weight of 308.34 g/mol. Its IUPAC name is 2-(3-methyl-2-nitrophenyl)sulfonylethanesulfonamide.

Molecular Properties

Compound Name2-(3-methyl-2-nitrophenyl)sulfonylethanesulfonamide
PubChem CID114041927
Molecular FormulaC9H12N2O6S2
Molecular Weight308.34 g/mol
Exact Mass308.01
IUPAC Name2-(3-methyl-2-nitrophenyl)sulfonylethanesulfonamide
SMILESCc1cccc(S(=O)(=O)CCS(N)(=O)=O)c1[N+](=O)[O-]
InChIInChI=1S/C9H12N2O6S2/c1-7-3-2-4-8(9(7)11(12)13)18(14,15)5-6-19(10,16)17/h2-4H,5-6H2,1H3,(H2,10,16,17)
InChIKeyPRABAZHIFGAZMD-UHFFFAOYSA-N
XLogP-0.03
TPSA137.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 5-0.03
H-Bond Donors ≤ 51
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-(2-methyl-6-nitrophenyl)sulfonylethanesulfonamide
CID 113334102
diethoxyphosphoryl 3-methyl-2-nitrobenzenesulfonate
CID 175112608
2-[3-(methylamino)-2-nitroanilino]ethanesulfonamide
CID 80788563
2,4-dimethyl-3-nitrobenzenesulfonamide
CID 118990328
(3-methyl-2-nitrophenyl) propane-1-sulfonate
CID 117063881
(3-methyl-2-nitrophenyl) ethanesulfonate
CID 117063880
3-[2-nitro-3-(propylamino)anilino]propane-1-sulfonamide
CID 80793350
2-[(6-methyl-3-nitro-2-pyridinyl)sulfonyl]ethanesulfonamide
CID 81136768
2-[(5-methyl-4-nitro-2-pyridinyl)sulfonyl]ethanesulfonamide
CID 83271929
(3-methyl-2-nitrophenyl)methylhydrazine
CID 53402772
1-methyl-2,3-dinitrobenzene;hydrate
CID 86587264
1-methyl-2,3-dinitrobenzene;1,2,3-trinitrobenzene
CID 19080539

Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-2-nitrophenyl)sulfonylethanesulfonamide?
The IUPAC name of 2-(3-methyl-2-nitrophenyl)sulfonylethanesulfonamide (CID 114041927) is 2-(3-methyl-2-nitrophenyl)sulfonylethanesulfonamide.
What is the SMILES notation for 2-(3-methyl-2-nitrophenyl)sulfonylethanesulfonamide?
The canonical SMILES for 2-(3-methyl-2-nitrophenyl)sulfonylethanesulfonamide is Cc1cccc(S(=O)(=O)CCS(N)(=O)=O)c1[N+](=O)[O-].
What is the InChIKey of 2-(3-methyl-2-nitrophenyl)sulfonylethanesulfonamide?
The InChIKey is PRABAZHIFGAZMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O6S2/c1-7-3-2-4-8(9(7)11(12)13)18(14,15)5-6-19(10,16)17/h2-4H,5-6H2,1H3,(H2,10,16,17).
What are the key properties of 2-(3-methyl-2-nitrophenyl)sulfonylethanesulfonamide?
2-(3-methyl-2-nitrophenyl)sulfonylethanesulfonamide has a molecular weight of 308.34 g/mol, XLogP of -0.03, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-2-nitrophenyl)sulfonylethanesulfonamide is sourced from PubChem (CID 114041927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).