CID 134788849

C16H16N4O4S — CID 134788849

IUPAC—
SMILESO=C(c1cccnc1)N1CCC2(COc3ncccc3[S+](=O)([O-])N2)C1
InChIInChI=1S/C16H16N4O4S/c21-15(12-3-1-6-17-9-12)20-8-5-16(10-20)11-24-14-13(4-2-7-18-14)25(22,23)19-16/h1-4,6-7,9H,5,8,10-11H2,(H-,19,22,23)
InChIKeyLVYOUSUMXMVRJW-UHFFFAOYSA-N
MW360.39 g/mol
LogP0.65
Rot. Bonds1

About CID 134788849

CID 134788849 (PubChem CID 134788849) has the molecular formula C16H16N4O4S and a molecular weight of 360.39 g/mol.

Molecular Properties

Compound NameCID 134788849
PubChem CID134788849
Molecular FormulaC16H16N4O4S
Molecular Weight360.39 g/mol
Exact Mass360.09
IUPAC Name—
SMILESO=C(c1cccnc1)N1CCC2(COc3ncccc3[S+](=O)([O-])N2)C1
InChIInChI=1S/C16H16N4O4S/c21-15(12-3-1-6-17-9-12)20-8-5-16(10-20)11-24-14-13(4-2-7-18-14)25(22,23)19-16/h1-4,6-7,9H,5,8,10-11H2,(H-,19,22,23)
InChIKeyLVYOUSUMXMVRJW-UHFFFAOYSA-N
XLogP0.65
TPSA107.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.39
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 134788849?
The IUPAC name of CID 134788849 (CID 134788849) is not available.
What is the SMILES notation for CID 134788849?
The canonical SMILES for CID 134788849 is O=C(c1cccnc1)N1CCC2(COc3ncccc3[S+](=O)([O-])N2)C1.
What is the InChIKey of CID 134788849?
The InChIKey is LVYOUSUMXMVRJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O4S/c21-15(12-3-1-6-17-9-12)20-8-5-16(10-20)11-24-14-13(4-2-7-18-14)25(22,23)19-16/h1-4,6-7,9H,5,8,10-11H2,(H-,19,22,23).
What are the key properties of CID 134788849?
CID 134788849 has a molecular weight of 360.39 g/mol, XLogP of 0.65, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134788849 is sourced from PubChem (CID 134788849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).