5-(ethylamino)-4-nitro-N-(3,3,3-trifluoropropyl)thiophene-2-sulfonamide

C9H12F3N3O4S2 — CID 80731137

IUPAC5-(ethylamino)-4-nitro-N-(3,3,3-trifluoropropyl)thiophene-2-sulfonamide
SMILESCCNc1sc(S(=O)(=O)NCCC(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C9H12F3N3O4S2/c1-2-13-8-6(15(16)17)5-7(20-8)21(18,19)14-4-3-9(10,11)12/h5,13-14H,2-4H2,1H3
InChIKeyLLKQKWVSGUNDLT-UHFFFAOYSA-N
MW347.34 g/mol
LogP2.32
Rot. Bonds7

About 5-(ethylamino)-4-nitro-N-(3,3,3-trifluoropropyl)thiophene-2-sulfonamide

5-(ethylamino)-4-nitro-N-(3,3,3-trifluoropropyl)thiophene-2-sulfonamide (PubChem CID 80731137) has the molecular formula C9H12F3N3O4S2 and a molecular weight of 347.34 g/mol. Its IUPAC name is 5-(ethylamino)-4-nitro-N-(3,3,3-trifluoropropyl)thiophene-2-sulfonamide.

Molecular Properties

Compound Name5-(ethylamino)-4-nitro-N-(3,3,3-trifluoropropyl)thiophene-2-sulfonamide
PubChem CID80731137
Molecular FormulaC9H12F3N3O4S2
Molecular Weight347.34 g/mol
Exact Mass347.02
IUPAC Name5-(ethylamino)-4-nitro-N-(3,3,3-trifluoropropyl)thiophene-2-sulfonamide
SMILESCCNc1sc(S(=O)(=O)NCCC(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C9H12F3N3O4S2/c1-2-13-8-6(15(16)17)5-7(20-8)21(18,19)14-4-3-9(10,11)12/h5,13-14H,2-4H2,1H3
InChIKeyLLKQKWVSGUNDLT-UHFFFAOYSA-N
XLogP2.32
TPSA101.34 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 ≤ 52.32
H-Bond Donors ≤ 52
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

5-(methylamino)-4-nitro-N-(3,3,3-trifluoropropyl)thiophene-2-sulfonamide
CID 80747707
N-(2-cyclopropylethyl)-5-(ethylamino)-4-nitrothiophene-2-sulfonamide
CID 80747604
5-(ethylamino)-N-(2-methylsulfanylethyl)-4-nitrothiophene-2-sulfonamide
CID 80746711
3-[[5-(ethylamino)-4-nitrothiophen-2-yl]sulfonylamino]propanamide
CID 80747104
N-[2-[[5-(ethylamino)-4-nitrothiophen-2-yl]sulfonylamino]ethyl]acetamide
CID 80730943
5-(ethylamino)-4-nitro-N-phenylthiophene-2-sulfonamide
CID 80744740
5-(ethylamino)-N-(3-methylbutan-2-yl)-4-nitrothiophene-2-sulfonamide
CID 80746591
N-tert-butyl-4-nitro-5-(propylamino)thiophene-2-sulfonamide
CID 80746901
N-cyclopentyl-5-(ethylamino)-4-nitrothiophene-2-sulfonamide
CID 80746261
5-amino-4-nitro-N-(5,5,5-trifluoropentyl)thiophene-2-sulfonamide
CID 115522052
5-(ethylamino)-N-hexan-3-yl-4-nitrothiophene-2-sulfonamide
CID 80730755
N-[2-(methanesulfonamido)ethyl]-5-(methylamino)-4-nitrothiophene-2-sulfonamide
CID 80731405

Frequently Asked Questions

What is the IUPAC name of 5-(ethylamino)-4-nitro-N-(3,3,3-trifluoropropyl)thiophene-2-sulfonamide?
The IUPAC name of 5-(ethylamino)-4-nitro-N-(3,3,3-trifluoropropyl)thiophene-2-sulfonamide (CID 80731137) is 5-(ethylamino)-4-nitro-N-(3,3,3-trifluoropropyl)thiophene-2-sulfonamide.
What is the SMILES notation for 5-(ethylamino)-4-nitro-N-(3,3,3-trifluoropropyl)thiophene-2-sulfonamide?
The canonical SMILES for 5-(ethylamino)-4-nitro-N-(3,3,3-trifluoropropyl)thiophene-2-sulfonamide is CCNc1sc(S(=O)(=O)NCCC(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of 5-(ethylamino)-4-nitro-N-(3,3,3-trifluoropropyl)thiophene-2-sulfonamide?
The InChIKey is LLKQKWVSGUNDLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N3O4S2/c1-2-13-8-6(15(16)17)5-7(20-8)21(18,19)14-4-3-9(10,11)12/h5,13-14H,2-4H2,1H3.
What are the key properties of 5-(ethylamino)-4-nitro-N-(3,3,3-trifluoropropyl)thiophene-2-sulfonamide?
5-(ethylamino)-4-nitro-N-(3,3,3-trifluoropropyl)thiophene-2-sulfonamide has a molecular weight of 347.34 g/mol, XLogP of 2.32, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(ethylamino)-4-nitro-N-(3,3,3-trifluoropropyl)thiophene-2-sulfonamide is sourced from PubChem (CID 80731137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).