CID 134788756

C17H17N3O4S — CID 134788756

IUPAC—
SMILESO=C(c1ccccc1)N1CCC2(CN[S+](=O)([O-])c3cccnc3O2)C1
InChIInChI=1S/C17H17N3O4S/c21-16(13-5-2-1-3-6-13)20-10-8-17(12-20)11-19-25(22,23)14-7-4-9-18-15(14)24-17/h1-7,9H,8,10-12H2,(H-,19,22,23)
InChIKeyFXNZWXAECZSUPV-UHFFFAOYSA-N
MW359.41 g/mol
LogP1.25
Rot. Bonds1

About CID 134788756

CID 134788756 (PubChem CID 134788756) has the molecular formula C17H17N3O4S and a molecular weight of 359.41 g/mol.

Molecular Properties

Compound NameCID 134788756
PubChem CID134788756
Molecular FormulaC17H17N3O4S
Molecular Weight359.41 g/mol
Exact Mass359.09
IUPAC Name—
SMILESO=C(c1ccccc1)N1CCC2(CN[S+](=O)([O-])c3cccnc3O2)C1
InChIInChI=1S/C17H17N3O4S/c21-16(13-5-2-1-3-6-13)20-10-8-17(12-20)11-19-25(22,23)14-7-4-9-18-15(14)24-17/h1-7,9H,8,10-12H2,(H-,19,22,23)
InChIKeyFXNZWXAECZSUPV-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 134788756?
The IUPAC name of CID 134788756 (CID 134788756) is not available.
What is the SMILES notation for CID 134788756?
The canonical SMILES for CID 134788756 is O=C(c1ccccc1)N1CCC2(CN[S+](=O)([O-])c3cccnc3O2)C1.
What is the InChIKey of CID 134788756?
The InChIKey is FXNZWXAECZSUPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O4S/c21-16(13-5-2-1-3-6-13)20-10-8-17(12-20)11-19-25(22,23)14-7-4-9-18-15(14)24-17/h1-7,9H,8,10-12H2,(H-,19,22,23).
What are the key properties of CID 134788756?
CID 134788756 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 134788756 is sourced from PubChem (CID 134788756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).