amino 4-[(2S)-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)-2-(2,2,2-trifluoroethylsulfonylamino)ethyl]benzenesulfonate

C17H16F3N3O5S4 — CID 174647670

IUPACamino 4-[(2S)-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)-2-(2,2,2-trifluoroethylsulfonylamino)ethyl]benzenesulfonate
SMILESNOS(=O)(=O)c1ccc(C[C@H](NS(=O)(=O)CC(F)(F)F)c2csc(-c3cccs3)n2)cc1
InChIInChI=1S/C17H16F3N3O5S4/c18-17(19,20)10-31(24,25)23-13(14-9-30-16(22-14)15-2-1-7-29-15)8-11-3-5-12(6-4-11)32(26,27)28-21/h1-7,9,13,23H,8,10,21H2/t13-/m0/s1
InChIKeyFUCQOBHDUXENRJ-ZDUSSCGKSA-N
MW527.59 g/mol
LogP3.22
Rot. Bonds9

About amino 4-[(2S)-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)-2-(2,2,2-trifluoroethylsulfonylamino)ethyl]benzenesulfonate

amino 4-[(2S)-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)-2-(2,2,2-trifluoroethylsulfonylamino)ethyl]benzenesulfonate (PubChem CID 174647670) has the molecular formula C17H16F3N3O5S4 and a molecular weight of 527.59 g/mol. Its IUPAC name is amino 4-[(2S)-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)-2-(2,2,2-trifluoroethylsulfonylamino)ethyl]benzenesulfonate.

Molecular Properties

Compound Nameamino 4-[(2S)-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)-2-(2,2,2-trifluoroethylsulfonylamino)ethyl]benzenesulfonate
PubChem CID174647670
Molecular FormulaC17H16F3N3O5S4
Molecular Weight527.59 g/mol
Exact Mass526.99
IUPAC Nameamino 4-[(2S)-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)-2-(2,2,2-trifluoroethylsulfonylamino)ethyl]benzenesulfonate
SMILESNOS(=O)(=O)c1ccc(C[C@H](NS(=O)(=O)CC(F)(F)F)c2csc(-c3cccs3)n2)cc1
InChIInChI=1S/C17H16F3N3O5S4/c18-17(19,20)10-31(24,25)23-13(14-9-30-16(22-14)15-2-1-7-29-15)8-11-3-5-12(6-4-11)32(26,27)28-21/h1-7,9,13,23H,8,10,21H2/t13-/m0/s1
InChIKeyFUCQOBHDUXENRJ-ZDUSSCGKSA-N
XLogP3.22
TPSA128.45 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.59
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of amino 4-[(2S)-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)-2-(2,2,2-trifluoroethylsulfonylamino)ethyl]benzenesulfonate?
The IUPAC name of amino 4-[(2S)-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)-2-(2,2,2-trifluoroethylsulfonylamino)ethyl]benzenesulfonate (CID 174647670) is amino 4-[(2S)-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)-2-(2,2,2-trifluoroethylsulfonylamino)ethyl]benzenesulfonate.
What is the SMILES notation for amino 4-[(2S)-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)-2-(2,2,2-trifluoroethylsulfonylamino)ethyl]benzenesulfonate?
The canonical SMILES for amino 4-[(2S)-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)-2-(2,2,2-trifluoroethylsulfonylamino)ethyl]benzenesulfonate is NOS(=O)(=O)c1ccc(C[C@H](NS(=O)(=O)CC(F)(F)F)c2csc(-c3cccs3)n2)cc1.
What is the InChIKey of amino 4-[(2S)-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)-2-(2,2,2-trifluoroethylsulfonylamino)ethyl]benzenesulfonate?
The InChIKey is FUCQOBHDUXENRJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H16F3N3O5S4/c18-17(19,20)10-31(24,25)23-13(14-9-30-16(22-14)15-2-1-7-29-15)8-11-3-5-12(6-4-11)32(26,27)28-21/h1-7,9,13,23H,8,10,21H2/t13-/m0/s1.
What are the key properties of amino 4-[(2S)-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)-2-(2,2,2-trifluoroethylsulfonylamino)ethyl]benzenesulfonate?
amino 4-[(2S)-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)-2-(2,2,2-trifluoroethylsulfonylamino)ethyl]benzenesulfonate has a molecular weight of 527.59 g/mol, XLogP of 3.22, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for amino 4-[(2S)-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)-2-(2,2,2-trifluoroethylsulfonylamino)ethyl]benzenesulfonate is sourced from PubChem (CID 174647670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).