2-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-N-tert-butylpyridine-3-sulfonamide;hydrochloride

C20H26ClFN6O3S2 — CID 175972801

IUPAC2-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-N-tert-butylpyridine-3-sulfonamide;hydrochloride
SMILESCC(C)(C)NS(=O)(=O)c1cccnc1-c1ccc(Cn2cnn(C/C(=C/F)CN)c2=O)s1.Cl
InChIInChI=1S/C20H25FN6O3S2.ClH/c1-20(2,3)25-32(29,30)17-5-4-8-23-18(17)16-7-6-15(31-16)12-26-13-24-27(19(26)28)11-14(9-21)10-22;/h4-9,13,25H,10-12,22H2,1-3H3;1H/b14-9+;
InChIKeyGCLRRMCEGXSZFH-KYIGKLDSSA-N
MW517.05 g/mol
LogP2.53
Rot. Bonds8

About 2-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-N-tert-butylpyridine-3-sulfonamide;hydrochloride

2-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-N-tert-butylpyridine-3-sulfonamide;hydrochloride (PubChem CID 175972801) has the molecular formula C20H26ClFN6O3S2 and a molecular weight of 517.05 g/mol. Its IUPAC name is 2-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-N-tert-butylpyridine-3-sulfonamide;hydrochloride.

Molecular Properties

Compound Name2-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-N-tert-butylpyridine-3-sulfonamide;hydrochloride
PubChem CID175972801
Molecular FormulaC20H26ClFN6O3S2
Molecular Weight517.05 g/mol
Exact Mass516.12
IUPAC Name2-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-N-tert-butylpyridine-3-sulfonamide;hydrochloride
SMILESCC(C)(C)NS(=O)(=O)c1cccnc1-c1ccc(Cn2cnn(C/C(=C/F)CN)c2=O)s1.Cl
InChIInChI=1S/C20H25FN6O3S2.ClH/c1-20(2,3)25-32(29,30)17-5-4-8-23-18(17)16-7-6-15(31-16)12-26-13-24-27(19(26)28)11-14(9-21)10-22;/h4-9,13,25H,10-12,22H2,1-3H3;1H/b14-9+;
InChIKeyGCLRRMCEGXSZFH-KYIGKLDSSA-N
XLogP2.53
TPSA124.90 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.05
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-N-tert-butylpyridine-3-sulfonamide;hydrochloride?
The IUPAC name of 2-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-N-tert-butylpyridine-3-sulfonamide;hydrochloride (CID 175972801) is 2-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-N-tert-butylpyridine-3-sulfonamide;hydrochloride.
What is the SMILES notation for 2-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-N-tert-butylpyridine-3-sulfonamide;hydrochloride?
The canonical SMILES for 2-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-N-tert-butylpyridine-3-sulfonamide;hydrochloride is CC(C)(C)NS(=O)(=O)c1cccnc1-c1ccc(Cn2cnn(C/C(=C/F)CN)c2=O)s1.Cl.
What is the InChIKey of 2-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-N-tert-butylpyridine-3-sulfonamide;hydrochloride?
The InChIKey is GCLRRMCEGXSZFH-KYIGKLDSSA-N. The full InChI is InChI=1S/C20H25FN6O3S2.ClH/c1-20(2,3)25-32(29,30)17-5-4-8-23-18(17)16-7-6-15(31-16)12-26-13-24-27(19(26)28)11-14(9-21)10-22;/h4-9,13,25H,10-12,22H2,1-3H3;1H/b14-9+;.
What are the key properties of 2-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-N-tert-butylpyridine-3-sulfonamide;hydrochloride?
2-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-N-tert-butylpyridine-3-sulfonamide;hydrochloride has a molecular weight of 517.05 g/mol, XLogP of 2.53, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-N-tert-butylpyridine-3-sulfonamide;hydrochloride is sourced from PubChem (CID 175972801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).