CID 134793763

C20H19F3N2O4S — CID 134793763

IUPAC—
SMILESCOc1ccc(C2=NOC3(CCN([S+](=O)([O-])c4cccc(C(F)(F)F)c4)C3)C2)cc1
InChIInChI=1S/C20H19F3N2O4S/c1-28-16-7-5-14(6-8-16)18-12-19(29-24-18)9-10-25(13-19)30(26,27)17-4-2-3-15(11-17)20(21,22)23/h2-8,11H,9-10,12-13H2,1H3
InChIKeyIINDKWSZPFHEAL-UHFFFAOYSA-N
MW440.44 g/mol
LogP3.89
Rot. Bonds4

About CID 134793763

CID 134793763 (PubChem CID 134793763) has the molecular formula C20H19F3N2O4S and a molecular weight of 440.44 g/mol.

Molecular Properties

Compound NameCID 134793763
PubChem CID134793763
Molecular FormulaC20H19F3N2O4S
Molecular Weight440.44 g/mol
Exact Mass440.10
IUPAC Name—
SMILESCOc1ccc(C2=NOC3(CCN([S+](=O)([O-])c4cccc(C(F)(F)F)c4)C3)C2)cc1
InChIInChI=1S/C20H19F3N2O4S/c1-28-16-7-5-14(6-8-16)18-12-19(29-24-18)9-10-25(13-19)30(26,27)17-4-2-3-15(11-17)20(21,22)23/h2-8,11H,9-10,12-13H2,1H3
InChIKeyIINDKWSZPFHEAL-UHFFFAOYSA-N
XLogP3.89
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.44
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 134793763?
The IUPAC name of CID 134793763 (CID 134793763) is not available.
What is the SMILES notation for CID 134793763?
The canonical SMILES for CID 134793763 is COc1ccc(C2=NOC3(CCN([S+](=O)([O-])c4cccc(C(F)(F)F)c4)C3)C2)cc1.
What is the InChIKey of CID 134793763?
The InChIKey is IINDKWSZPFHEAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N2O4S/c1-28-16-7-5-14(6-8-16)18-12-19(29-24-18)9-10-25(13-19)30(26,27)17-4-2-3-15(11-17)20(21,22)23/h2-8,11H,9-10,12-13H2,1H3.
What are the key properties of CID 134793763?
CID 134793763 has a molecular weight of 440.44 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134793763 is sourced from PubChem (CID 134793763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).