CID 134788654

C17H16FN3O4S — CID 134788654

IUPAC—
SMILESO=C(c1ccc(F)cc1)N1CCC2(CN[S+](=O)([O-])c3cccnc3O2)C1
InChIInChI=1S/C17H16FN3O4S/c18-13-5-3-12(4-6-13)16(22)21-9-7-17(11-21)10-20-26(23,24)14-2-1-8-19-15(14)25-17/h1-6,8H,7,9-11H2,(H-,20,23,24)
InChIKeyWXJSMWXVZISLIW-UHFFFAOYSA-N
MW377.40 g/mol
LogP1.39
Rot. Bonds1

About CID 134788654

CID 134788654 (PubChem CID 134788654) has the molecular formula C17H16FN3O4S and a molecular weight of 377.40 g/mol.

Molecular Properties

Compound NameCID 134788654
PubChem CID134788654
Molecular FormulaC17H16FN3O4S
Molecular Weight377.40 g/mol
Exact Mass377.08
IUPAC Name—
SMILESO=C(c1ccc(F)cc1)N1CCC2(CN[S+](=O)([O-])c3cccnc3O2)C1
InChIInChI=1S/C17H16FN3O4S/c18-13-5-3-12(4-6-13)16(22)21-9-7-17(11-21)10-20-26(23,24)14-2-1-8-19-15(14)25-17/h1-6,8H,7,9-11H2,(H-,20,23,24)
InChIKeyWXJSMWXVZISLIW-UHFFFAOYSA-N
XLogP1.39
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 51.39
H-Bond Donors ≤ 51
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 134788654?
The IUPAC name of CID 134788654 (CID 134788654) is not available.
What is the SMILES notation for CID 134788654?
The canonical SMILES for CID 134788654 is O=C(c1ccc(F)cc1)N1CCC2(CN[S+](=O)([O-])c3cccnc3O2)C1.
What is the InChIKey of CID 134788654?
The InChIKey is WXJSMWXVZISLIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3O4S/c18-13-5-3-12(4-6-13)16(22)21-9-7-17(11-21)10-20-26(23,24)14-2-1-8-19-15(14)25-17/h1-6,8H,7,9-11H2,(H-,20,23,24).
What are the key properties of CID 134788654?
CID 134788654 has a molecular weight of 377.40 g/mol, XLogP of 1.39, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134788654 is sourced from PubChem (CID 134788654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).