2-methyl-5-nitro-4-(2,2,2-trifluoroethoxy)benzenesulfonamide

C9H9F3N2O5S — CID 43342373

IUPAC2-methyl-5-nitro-4-(2,2,2-trifluoroethoxy)benzenesulfonamide
SMILESCc1cc(OCC(F)(F)F)c([N+](=O)[O-])cc1S(N)(=O)=O
InChIInChI=1S/C9H9F3N2O5S/c1-5-2-7(19-4-9(10,11)12)6(14(15)16)3-8(5)20(13,17)18/h2-3H,4H2,1H3,(H2,13,17,18)
InChIKeyNZCHQRSNDHNLCS-UHFFFAOYSA-N
MW314.24 g/mol
LogP1.49
Rot. Bonds4

About 2-methyl-5-nitro-4-(2,2,2-trifluoroethoxy)benzenesulfonamide

2-methyl-5-nitro-4-(2,2,2-trifluoroethoxy)benzenesulfonamide (PubChem CID 43342373) has the molecular formula C9H9F3N2O5S and a molecular weight of 314.24 g/mol. Its IUPAC name is 2-methyl-5-nitro-4-(2,2,2-trifluoroethoxy)benzenesulfonamide.

Molecular Properties

Compound Name2-methyl-5-nitro-4-(2,2,2-trifluoroethoxy)benzenesulfonamide
PubChem CID43342373
Molecular FormulaC9H9F3N2O5S
Molecular Weight314.24 g/mol
Exact Mass314.02
IUPAC Name2-methyl-5-nitro-4-(2,2,2-trifluoroethoxy)benzenesulfonamide
SMILESCc1cc(OCC(F)(F)F)c([N+](=O)[O-])cc1S(N)(=O)=O
InChIInChI=1S/C9H9F3N2O5S/c1-5-2-7(19-4-9(10,11)12)6(14(15)16)3-8(5)20(13,17)18/h2-3H,4H2,1H3,(H2,13,17,18)
InChIKeyNZCHQRSNDHNLCS-UHFFFAOYSA-N
XLogP1.49
TPSA112.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.24
LogP ≤ 51.49
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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Related Compounds

2-methyl-4-(2-methylprop-2-enoxy)-5-nitrobenzenesulfonamide
CID 82921708
2-methyl-4-(3-methylbut-2-enoxy)-5-nitrobenzenesulfonamide
CID 82921350
2-methyl-5-nitro-4-(1,2,4-oxadiazol-3-ylmethoxy)benzenesulfonamide
CID 82913703
2-methyl-5-nitro-4-(oxolan-2-ylmethoxy)benzenesulfonamide
CID 43342372
4-cyclohexyloxy-2-methyl-5-nitrobenzenesulfonamide
CID 43342380
3-[(4-fluoro-5-methyl-2-nitrophenoxy)methyl]pentan-3-amine
CID 103594366
2-methyl-5-nitro-4-(oxan-4-yloxy)benzenesulfonamide
CID 63937667
4-(3-fluoropropoxy)-2-methyl-5-nitrobenzenesulfonyl chloride
CID 81106790
2-fluoro-4-(2-fluoroethoxy)-5-nitrobenzenesulfonamide
CID 80695092
2-(5-fluoro-2-nitro-4-sulfamoylphenoxy)-N-methylacetamide
CID 82913819
5-nitro-2,4-bis(2,2,2-trifluoroethoxy)pyridine
CID 12868380
1-methyl-4-nitro-2-(2,2,2-trifluoroethoxy)benzene
CID 18700159

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-nitro-4-(2,2,2-trifluoroethoxy)benzenesulfonamide?
The IUPAC name of 2-methyl-5-nitro-4-(2,2,2-trifluoroethoxy)benzenesulfonamide (CID 43342373) is 2-methyl-5-nitro-4-(2,2,2-trifluoroethoxy)benzenesulfonamide.
What is the SMILES notation for 2-methyl-5-nitro-4-(2,2,2-trifluoroethoxy)benzenesulfonamide?
The canonical SMILES for 2-methyl-5-nitro-4-(2,2,2-trifluoroethoxy)benzenesulfonamide is Cc1cc(OCC(F)(F)F)c([N+](=O)[O-])cc1S(N)(=O)=O.
What is the InChIKey of 2-methyl-5-nitro-4-(2,2,2-trifluoroethoxy)benzenesulfonamide?
The InChIKey is NZCHQRSNDHNLCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N2O5S/c1-5-2-7(19-4-9(10,11)12)6(14(15)16)3-8(5)20(13,17)18/h2-3H,4H2,1H3,(H2,13,17,18).
What are the key properties of 2-methyl-5-nitro-4-(2,2,2-trifluoroethoxy)benzenesulfonamide?
2-methyl-5-nitro-4-(2,2,2-trifluoroethoxy)benzenesulfonamide has a molecular weight of 314.24 g/mol, XLogP of 1.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-nitro-4-(2,2,2-trifluoroethoxy)benzenesulfonamide is sourced from PubChem (CID 43342373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).