5-amino-4-nitro-N-(5,5,5-trifluoropentyl)thiophene-2-sulfonamide

C9H12F3N3O4S2 — CID 115522052

IUPAC5-amino-4-nitro-N-(5,5,5-trifluoropentyl)thiophene-2-sulfonamide
SMILESNc1sc(S(=O)(=O)NCCCCC(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C9H12F3N3O4S2/c10-9(11,12)3-1-2-4-14-21(18,19)7-5-6(15(16)17)8(13)20-7/h5,14H,1-4,13H2
InChIKeyWZICXIBEKRFFCR-UHFFFAOYSA-N
MW347.34 g/mol
LogP2.25
Rot. Bonds7

About 5-amino-4-nitro-N-(5,5,5-trifluoropentyl)thiophene-2-sulfonamide

5-amino-4-nitro-N-(5,5,5-trifluoropentyl)thiophene-2-sulfonamide (PubChem CID 115522052) has the molecular formula C9H12F3N3O4S2 and a molecular weight of 347.34 g/mol. Its IUPAC name is 5-amino-4-nitro-N-(5,5,5-trifluoropentyl)thiophene-2-sulfonamide.

Molecular Properties

Compound Name5-amino-4-nitro-N-(5,5,5-trifluoropentyl)thiophene-2-sulfonamide
PubChem CID115522052
Molecular FormulaC9H12F3N3O4S2
Molecular Weight347.34 g/mol
Exact Mass347.02
IUPAC Name5-amino-4-nitro-N-(5,5,5-trifluoropentyl)thiophene-2-sulfonamide
SMILESNc1sc(S(=O)(=O)NCCCCC(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C9H12F3N3O4S2/c10-9(11,12)3-1-2-4-14-21(18,19)7-5-6(15(16)17)8(13)20-7/h5,14H,1-4,13H2
InChIKeyWZICXIBEKRFFCR-UHFFFAOYSA-N
XLogP2.25
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.34
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

5-amino-4-nitro-N-[2-(trifluoromethylsulfanyl)ethyl]thiophene-2-sulfonamide
CID 106432828
5-amino-N-ethyl-4-nitrothiophene-2-sulfonamide
CID 80747001
5-amino-N-[2-(dimethylamino)ethyl]-4-nitrothiophene-2-sulfonamide
CID 80746787
2-[(5-amino-4-nitrothiophen-2-yl)sulfonylamino]ethylurea
CID 83114819
5-amino-N-(2-cyclopentylethyl)-4-nitrothiophene-2-sulfonamide
CID 80746430
5-amino-N-(3-imidazol-1-ylpropyl)-4-nitrothiophene-2-sulfonamide
CID 80730323
5-(methylamino)-4-nitro-N-(3,3,3-trifluoropropyl)thiophene-2-sulfonamide
CID 80747707
5-amino-N-[2-(diethylamino)ethyl]-4-nitrothiophene-2-sulfonamide
CID 80746263
5-amino-N-[2-[methyl(propan-2-yl)amino]ethyl]-4-nitrothiophene-2-sulfonamide
CID 80747419
5-(ethylamino)-4-nitro-N-(3,3,3-trifluoropropyl)thiophene-2-sulfonamide
CID 80731137
5-amino-4-nitro-N-(2-pyridin-4-ylethyl)thiophene-2-sulfonamide
CID 80730553
5-amino-4-nitro-N-(2-piperidin-1-ylethyl)thiophene-2-sulfonamide
CID 80731215

Frequently Asked Questions

What is the IUPAC name of 5-amino-4-nitro-N-(5,5,5-trifluoropentyl)thiophene-2-sulfonamide?
The IUPAC name of 5-amino-4-nitro-N-(5,5,5-trifluoropentyl)thiophene-2-sulfonamide (CID 115522052) is 5-amino-4-nitro-N-(5,5,5-trifluoropentyl)thiophene-2-sulfonamide.
What is the SMILES notation for 5-amino-4-nitro-N-(5,5,5-trifluoropentyl)thiophene-2-sulfonamide?
The canonical SMILES for 5-amino-4-nitro-N-(5,5,5-trifluoropentyl)thiophene-2-sulfonamide is Nc1sc(S(=O)(=O)NCCCCC(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of 5-amino-4-nitro-N-(5,5,5-trifluoropentyl)thiophene-2-sulfonamide?
The InChIKey is WZICXIBEKRFFCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N3O4S2/c10-9(11,12)3-1-2-4-14-21(18,19)7-5-6(15(16)17)8(13)20-7/h5,14H,1-4,13H2.
What are the key properties of 5-amino-4-nitro-N-(5,5,5-trifluoropentyl)thiophene-2-sulfonamide?
5-amino-4-nitro-N-(5,5,5-trifluoropentyl)thiophene-2-sulfonamide has a molecular weight of 347.34 g/mol, XLogP of 2.25, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-nitro-N-(5,5,5-trifluoropentyl)thiophene-2-sulfonamide is sourced from PubChem (CID 115522052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).