CID 134803717

C19H19F3N4O3S — CID 134803717

IUPAC—
SMILESO=C(c1ccc(C(F)(F)F)cc1)N1CCCC2(CNc3ncccc3[S+](=O)([O-])N2)C1
InChIInChI=1S/C19H19F3N4O3S/c20-19(21,22)14-6-4-13(5-7-14)17(27)26-10-2-8-18(12-26)11-24-16-15(3-1-9-23-16)30(28,29)25-18/h1,3-7,9H,2,8,10-12H2,(H2-,23,24,25,28,29)
InChIKeyUOAWZIJYRNFJGR-UHFFFAOYSA-N
MW440.45 g/mol
LogP2.69
Rot. Bonds1

About CID 134803717

CID 134803717 (PubChem CID 134803717) has the molecular formula C19H19F3N4O3S and a molecular weight of 440.45 g/mol.

Molecular Properties

Compound NameCID 134803717
PubChem CID134803717
Molecular FormulaC19H19F3N4O3S
Molecular Weight440.45 g/mol
Exact Mass440.11
IUPAC Name—
SMILESO=C(c1ccc(C(F)(F)F)cc1)N1CCCC2(CNc3ncccc3[S+](=O)([O-])N2)C1
InChIInChI=1S/C19H19F3N4O3S/c20-19(21,22)14-6-4-13(5-7-14)17(27)26-10-2-8-18(12-26)11-24-16-15(3-1-9-23-16)30(28,29)25-18/h1,3-7,9H,2,8,10-12H2,(H2-,23,24,25,28,29)
InChIKeyUOAWZIJYRNFJGR-UHFFFAOYSA-N
XLogP2.69
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.45
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 134803717?
The IUPAC name of CID 134803717 (CID 134803717) is not available.
What is the SMILES notation for CID 134803717?
The canonical SMILES for CID 134803717 is O=C(c1ccc(C(F)(F)F)cc1)N1CCCC2(CNc3ncccc3[S+](=O)([O-])N2)C1.
What is the InChIKey of CID 134803717?
The InChIKey is UOAWZIJYRNFJGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N4O3S/c20-19(21,22)14-6-4-13(5-7-14)17(27)26-10-2-8-18(12-26)11-24-16-15(3-1-9-23-16)30(28,29)25-18/h1,3-7,9H,2,8,10-12H2,(H2-,23,24,25,28,29).
What are the key properties of CID 134803717?
CID 134803717 has a molecular weight of 440.45 g/mol, XLogP of 2.69, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134803717 is sourced from PubChem (CID 134803717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).