CID 134789477

C17H15ClN4O3S — CID 134789477

IUPAC—
SMILESO=c1n(-c2cccc(Cl)c2)nc2n1CCN([S+](=O)([O-])c1ccccc1)C2
InChIInChI=1S/C17H15ClN4O3S/c18-13-5-4-6-14(11-13)22-17(23)21-10-9-20(12-16(21)19-22)26(24,25)15-7-2-1-3-8-15/h1-8,11H,9-10,12H2
InChIKeyWYOBHAQMERCBFS-UHFFFAOYSA-N
MW390.85 g/mol
LogP2.11
Rot. Bonds3

About CID 134789477

CID 134789477 (PubChem CID 134789477) has the molecular formula C17H15ClN4O3S and a molecular weight of 390.85 g/mol.

Molecular Properties

Compound NameCID 134789477
PubChem CID134789477
Molecular FormulaC17H15ClN4O3S
Molecular Weight390.85 g/mol
Exact Mass390.06
IUPAC Name—
SMILESO=c1n(-c2cccc(Cl)c2)nc2n1CCN([S+](=O)([O-])c1ccccc1)C2
InChIInChI=1S/C17H15ClN4O3S/c18-13-5-4-6-14(11-13)22-17(23)21-10-9-20(12-16(21)19-22)26(24,25)15-7-2-1-3-8-15/h1-8,11H,9-10,12H2
InChIKeyWYOBHAQMERCBFS-UHFFFAOYSA-N
XLogP2.11
TPSA83.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.85
LogP ≤ 52.11
H-Bond Donors ≤ 50
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 134789477?
The IUPAC name of CID 134789477 (CID 134789477) is not available.
What is the SMILES notation for CID 134789477?
The canonical SMILES for CID 134789477 is O=c1n(-c2cccc(Cl)c2)nc2n1CCN([S+](=O)([O-])c1ccccc1)C2.
What is the InChIKey of CID 134789477?
The InChIKey is WYOBHAQMERCBFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN4O3S/c18-13-5-4-6-14(11-13)22-17(23)21-10-9-20(12-16(21)19-22)26(24,25)15-7-2-1-3-8-15/h1-8,11H,9-10,12H2.
What are the key properties of CID 134789477?
CID 134789477 has a molecular weight of 390.85 g/mol, XLogP of 2.11, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134789477 is sourced from PubChem (CID 134789477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).