CID 134789804

C17H17N3O4S — CID 134789804

IUPAC—
SMILESO=C(c1ccccc1)N1CCC2(COc3ccncc3[S+](=O)([O-])N2)C1
InChIInChI=1S/C17H17N3O4S/c21-16(13-4-2-1-3-5-13)20-9-7-17(11-20)12-24-14-6-8-18-10-15(14)25(22,23)19-17/h1-6,8,10H,7,9,11-12H2,(H-,19,22,23)
InChIKeyVICYTNPSNXYGMO-UHFFFAOYSA-N
MW359.41 g/mol
LogP1.25
Rot. Bonds1

About CID 134789804

CID 134789804 (PubChem CID 134789804) has the molecular formula C17H17N3O4S and a molecular weight of 359.41 g/mol.

Molecular Properties

Compound NameCID 134789804
PubChem CID134789804
Molecular FormulaC17H17N3O4S
Molecular Weight359.41 g/mol
Exact Mass359.09
IUPAC Name—
SMILESO=C(c1ccccc1)N1CCC2(COc3ccncc3[S+](=O)([O-])N2)C1
InChIInChI=1S/C17H17N3O4S/c21-16(13-4-2-1-3-5-13)20-9-7-17(11-20)12-24-14-6-8-18-10-15(14)25(22,23)19-17/h1-6,8,10H,7,9,11-12H2,(H-,19,22,23)
InChIKeyVICYTNPSNXYGMO-UHFFFAOYSA-N
XLogP1.25
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.41
LogP ≤ 51.25
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 134789804?
The IUPAC name of CID 134789804 (CID 134789804) is not available.
What is the SMILES notation for CID 134789804?
The canonical SMILES for CID 134789804 is O=C(c1ccccc1)N1CCC2(COc3ccncc3[S+](=O)([O-])N2)C1.
What is the InChIKey of CID 134789804?
The InChIKey is VICYTNPSNXYGMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O4S/c21-16(13-4-2-1-3-5-13)20-9-7-17(11-20)12-24-14-6-8-18-10-15(14)25(22,23)19-17/h1-6,8,10H,7,9,11-12H2,(H-,19,22,23).
What are the key properties of CID 134789804?
CID 134789804 has a molecular weight of 359.41 g/mol, XLogP of 1.25, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134789804 is sourced from PubChem (CID 134789804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).