N-ethyl-5-isocyano-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]thiophene-2-sulfonamide

C15H12F4N2O2S2 — CID 177099798

IUPACN-ethyl-5-isocyano-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]thiophene-2-sulfonamide
SMILES[C-]#[N+]c1ccc(S(=O)(=O)N(CC)C(c2ccc(F)cc2)C(F)(F)F)s1
InChIInChI=1S/C15H12F4N2O2S2/c1-3-21(25(22,23)13-9-8-12(20-2)24-13)14(15(17,18)19)10-4-6-11(16)7-5-10/h4-9,14H,3H2,1H3
InChIKeyOKPKGEYSQMGZKI-UHFFFAOYSA-N
MW392.40 g/mol
LogP4.75
Rot. Bonds5

About N-ethyl-5-isocyano-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]thiophene-2-sulfonamide

N-ethyl-5-isocyano-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]thiophene-2-sulfonamide (PubChem CID 177099798) has the molecular formula C15H12F4N2O2S2 and a molecular weight of 392.40 g/mol. Its IUPAC name is N-ethyl-5-isocyano-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-ethyl-5-isocyano-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]thiophene-2-sulfonamide
PubChem CID177099798
Molecular FormulaC15H12F4N2O2S2
Molecular Weight392.40 g/mol
Exact Mass392.03
IUPAC NameN-ethyl-5-isocyano-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]thiophene-2-sulfonamide
SMILES[C-]#[N+]c1ccc(S(=O)(=O)N(CC)C(c2ccc(F)cc2)C(F)(F)F)s1
InChIInChI=1S/C15H12F4N2O2S2/c1-3-21(25(22,23)13-9-8-12(20-2)24-13)14(15(17,18)19)10-4-6-11(16)7-5-10/h4-9,14H,3H2,1H3
InChIKeyOKPKGEYSQMGZKI-UHFFFAOYSA-N
XLogP4.75
TPSA41.74 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.40
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-5-methyl-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]thiophene-2-sulfonamide
CID 168899072
N-ethyl-5-isocyano-N-[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]thiophene-3-sulfonamide
CID 177099805
2-cyano-N-ethyl-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]-1,3-thiazole-5-sulfonamide
CID 168898958
5-fluoro-N-methyl-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]thiophene-2-sulfonamide
CID 168898706
N-ethyl-6-methyl-N-[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]pyridine-2-sulfonamide
CID 168898607
N-ethyl-N-[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]-1,3-dihydro-2-benzofuran-5-sulfonamide
CID 168898566
N-ethyl-3-methyl-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]benzimidazole-5-sulfonamide
CID 175581112
N-ethyl-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]-1H-pyrrolo[2,3-b]pyridine-4-sulfonamide
CID 175581134
5-[[ethyl-[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]sulfonimidoyl]pyridine-3-carbonitrile
CID 177189346
N-ethyl-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]imidazo[1,2-a]pyridine-2-sulfonamide
CID 175901429
N-ethyl-5-morpholin-4-yl-N-[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]pyridine-3-sulfonamide
CID 168898646
N-[(1R)-1-(4-chlorophenyl)-2,2,2-trifluoroethyl]-N-ethylpyrimidine-5-sulfonamide
CID 168898423

Frequently Asked Questions

What is the IUPAC name of N-ethyl-5-isocyano-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]thiophene-2-sulfonamide?
The IUPAC name of N-ethyl-5-isocyano-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]thiophene-2-sulfonamide (CID 177099798) is N-ethyl-5-isocyano-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]thiophene-2-sulfonamide.
What is the SMILES notation for N-ethyl-5-isocyano-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]thiophene-2-sulfonamide?
The canonical SMILES for N-ethyl-5-isocyano-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]thiophene-2-sulfonamide is [C-]#[N+]c1ccc(S(=O)(=O)N(CC)C(c2ccc(F)cc2)C(F)(F)F)s1.
What is the InChIKey of N-ethyl-5-isocyano-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]thiophene-2-sulfonamide?
The InChIKey is OKPKGEYSQMGZKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F4N2O2S2/c1-3-21(25(22,23)13-9-8-12(20-2)24-13)14(15(17,18)19)10-4-6-11(16)7-5-10/h4-9,14H,3H2,1H3.
What are the key properties of N-ethyl-5-isocyano-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]thiophene-2-sulfonamide?
N-ethyl-5-isocyano-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]thiophene-2-sulfonamide has a molecular weight of 392.40 g/mol, XLogP of 4.75, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-5-isocyano-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]thiophene-2-sulfonamide is sourced from PubChem (CID 177099798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).