3-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-N,N-dimethylbenzenesulfonamide

C19H22FN5O3S2 — CID 139510749

IUPAC3-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1cccc(-c2ccc(Cn3cnn(C/C(=C/F)CN)c3=O)s2)c1
InChIInChI=1S/C19H22FN5O3S2/c1-23(2)30(27,28)17-5-3-4-15(8-17)18-7-6-16(29-18)12-24-13-22-25(19(24)26)11-14(9-20)10-21/h3-9,13H,10-12,21H2,1-2H3/b14-9+
InChIKeyQUHBYGNUERLDFK-NTEUORMPSA-N
MW451.55 g/mol
LogP1.88
Rot. Bonds8

About 3-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-N,N-dimethylbenzenesulfonamide

3-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-N,N-dimethylbenzenesulfonamide (PubChem CID 139510749) has the molecular formula C19H22FN5O3S2 and a molecular weight of 451.55 g/mol. Its IUPAC name is 3-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name3-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-N,N-dimethylbenzenesulfonamide
PubChem CID139510749
Molecular FormulaC19H22FN5O3S2
Molecular Weight451.55 g/mol
Exact Mass451.11
IUPAC Name3-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1cccc(-c2ccc(Cn3cnn(C/C(=C/F)CN)c3=O)s2)c1
InChIInChI=1S/C19H22FN5O3S2/c1-23(2)30(27,28)17-5-3-4-15(8-17)18-7-6-16(29-18)12-24-13-22-25(19(24)26)11-14(9-20)10-21/h3-9,13H,10-12,21H2,1-2H3/b14-9+
InChIKeyQUHBYGNUERLDFK-NTEUORMPSA-N
XLogP1.88
TPSA103.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.55
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-N,N-dimethylbenzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 3-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-N,N-dimethylbenzenesulfonamide (CID 139510749) is 3-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 3-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 3-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-N,N-dimethylbenzenesulfonamide is CN(C)S(=O)(=O)c1cccc(-c2ccc(Cn3cnn(C/C(=C/F)CN)c3=O)s2)c1.
What is the InChIKey of 3-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-N,N-dimethylbenzenesulfonamide?
The InChIKey is QUHBYGNUERLDFK-NTEUORMPSA-N. The full InChI is InChI=1S/C19H22FN5O3S2/c1-23(2)30(27,28)17-5-3-4-15(8-17)18-7-6-16(29-18)12-24-13-22-25(19(24)26)11-14(9-20)10-21/h3-9,13H,10-12,21H2,1-2H3/b14-9+.
What are the key properties of 3-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-N,N-dimethylbenzenesulfonamide?
3-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 451.55 g/mol, XLogP of 1.88, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 139510749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).