[5-phenyl-3-[(2,3,4-trifluorophenyl)sulfonylamino]thiophen-2-yl] hydrogen carbonate

C17H10F3NO5S2 — CID 68796349

IUPAC[5-phenyl-3-[(2,3,4-trifluorophenyl)sulfonylamino]thiophen-2-yl] hydrogen carbonate
SMILESO=C(O)Oc1sc(-c2ccccc2)cc1NS(=O)(=O)c1ccc(F)c(F)c1F
InChIInChI=1S/C17H10F3NO5S2/c18-10-6-7-13(15(20)14(10)19)28(24,25)21-11-8-12(9-4-2-1-3-5-9)27-16(11)26-17(22)23/h1-8,21H,(H,22,23)
InChIKeyZWHZTGBNSNYUPC-UHFFFAOYSA-N
MW429.40 g/mol
LogP4.69
Rot. Bonds5

About [5-phenyl-3-[(2,3,4-trifluorophenyl)sulfonylamino]thiophen-2-yl] hydrogen carbonate

[5-phenyl-3-[(2,3,4-trifluorophenyl)sulfonylamino]thiophen-2-yl] hydrogen carbonate (PubChem CID 68796349) has the molecular formula C17H10F3NO5S2 and a molecular weight of 429.40 g/mol. Its IUPAC name is [5-phenyl-3-[(2,3,4-trifluorophenyl)sulfonylamino]thiophen-2-yl] hydrogen carbonate.

Molecular Properties

Compound Name[5-phenyl-3-[(2,3,4-trifluorophenyl)sulfonylamino]thiophen-2-yl] hydrogen carbonate
PubChem CID68796349
Molecular FormulaC17H10F3NO5S2
Molecular Weight429.40 g/mol
Exact Mass429.00
IUPAC Name[5-phenyl-3-[(2,3,4-trifluorophenyl)sulfonylamino]thiophen-2-yl] hydrogen carbonate
SMILESO=C(O)Oc1sc(-c2ccccc2)cc1NS(=O)(=O)c1ccc(F)c(F)c1F
InChIInChI=1S/C17H10F3NO5S2/c18-10-6-7-13(15(20)14(10)19)28(24,25)21-11-8-12(9-4-2-1-3-5-9)27-16(11)26-17(22)23/h1-8,21H,(H,22,23)
InChIKeyZWHZTGBNSNYUPC-UHFFFAOYSA-N
XLogP4.69
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.40
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-phenyl-3-[(2,3,4-trifluorophenyl)sulfonylamino]thiophen-2-yl] hydrogen carbonate?
The IUPAC name of [5-phenyl-3-[(2,3,4-trifluorophenyl)sulfonylamino]thiophen-2-yl] hydrogen carbonate (CID 68796349) is [5-phenyl-3-[(2,3,4-trifluorophenyl)sulfonylamino]thiophen-2-yl] hydrogen carbonate.
What is the SMILES notation for [5-phenyl-3-[(2,3,4-trifluorophenyl)sulfonylamino]thiophen-2-yl] hydrogen carbonate?
The canonical SMILES for [5-phenyl-3-[(2,3,4-trifluorophenyl)sulfonylamino]thiophen-2-yl] hydrogen carbonate is O=C(O)Oc1sc(-c2ccccc2)cc1NS(=O)(=O)c1ccc(F)c(F)c1F.
What is the InChIKey of [5-phenyl-3-[(2,3,4-trifluorophenyl)sulfonylamino]thiophen-2-yl] hydrogen carbonate?
The InChIKey is ZWHZTGBNSNYUPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10F3NO5S2/c18-10-6-7-13(15(20)14(10)19)28(24,25)21-11-8-12(9-4-2-1-3-5-9)27-16(11)26-17(22)23/h1-8,21H,(H,22,23).
What are the key properties of [5-phenyl-3-[(2,3,4-trifluorophenyl)sulfonylamino]thiophen-2-yl] hydrogen carbonate?
[5-phenyl-3-[(2,3,4-trifluorophenyl)sulfonylamino]thiophen-2-yl] hydrogen carbonate has a molecular weight of 429.40 g/mol, XLogP of 4.69, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-phenyl-3-[(2,3,4-trifluorophenyl)sulfonylamino]thiophen-2-yl] hydrogen carbonate is sourced from PubChem (CID 68796349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).