4-(2-fluoroethoxy)-2-methyl-5-nitrobenzenesulfonamide

C9H11FN2O5S — CID 80694292

IUPAC4-(2-fluoroethoxy)-2-methyl-5-nitrobenzenesulfonamide
SMILESCc1cc(OCCF)c([N+](=O)[O-])cc1S(N)(=O)=O
InChIInChI=1S/C9H11FN2O5S/c1-6-4-8(17-3-2-10)7(12(13)14)5-9(6)18(11,15)16/h4-5H,2-3H2,1H3,(H2,11,15,16)
InChIKeyIMSMALPBHVKYNX-UHFFFAOYSA-N
MW278.26 g/mol
LogP0.90
Rot. Bonds5

About 4-(2-fluoroethoxy)-2-methyl-5-nitrobenzenesulfonamide

4-(2-fluoroethoxy)-2-methyl-5-nitrobenzenesulfonamide (PubChem CID 80694292) has the molecular formula C9H11FN2O5S and a molecular weight of 278.26 g/mol. Its IUPAC name is 4-(2-fluoroethoxy)-2-methyl-5-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-(2-fluoroethoxy)-2-methyl-5-nitrobenzenesulfonamide
PubChem CID80694292
Molecular FormulaC9H11FN2O5S
Molecular Weight278.26 g/mol
Exact Mass278.04
IUPAC Name4-(2-fluoroethoxy)-2-methyl-5-nitrobenzenesulfonamide
SMILESCc1cc(OCCF)c([N+](=O)[O-])cc1S(N)(=O)=O
InChIInChI=1S/C9H11FN2O5S/c1-6-4-8(17-3-2-10)7(12(13)14)5-9(6)18(11,15)16/h4-5H,2-3H2,1H3,(H2,11,15,16)
InChIKeyIMSMALPBHVKYNX-UHFFFAOYSA-N
XLogP0.90
TPSA112.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.26
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 4-(2-fluoroethoxy)-2-methyl-5-nitrobenzenesulfonamide?
The IUPAC name of 4-(2-fluoroethoxy)-2-methyl-5-nitrobenzenesulfonamide (CID 80694292) is 4-(2-fluoroethoxy)-2-methyl-5-nitrobenzenesulfonamide.
What is the SMILES notation for 4-(2-fluoroethoxy)-2-methyl-5-nitrobenzenesulfonamide?
The canonical SMILES for 4-(2-fluoroethoxy)-2-methyl-5-nitrobenzenesulfonamide is Cc1cc(OCCF)c([N+](=O)[O-])cc1S(N)(=O)=O.
What is the InChIKey of 4-(2-fluoroethoxy)-2-methyl-5-nitrobenzenesulfonamide?
The InChIKey is IMSMALPBHVKYNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11FN2O5S/c1-6-4-8(17-3-2-10)7(12(13)14)5-9(6)18(11,15)16/h4-5H,2-3H2,1H3,(H2,11,15,16).
What are the key properties of 4-(2-fluoroethoxy)-2-methyl-5-nitrobenzenesulfonamide?
4-(2-fluoroethoxy)-2-methyl-5-nitrobenzenesulfonamide has a molecular weight of 278.26 g/mol, XLogP of 0.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluoroethoxy)-2-methyl-5-nitrobenzenesulfonamide is sourced from PubChem (CID 80694292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).