CID 89203066

C15H13BN4O2S — CID 89203066

IUPAC—
SMILES[B]c1cccc(-c2cc(Nc3ccc(S(N)(=O)=O)cc3)n[nH]2)c1
InChIInChI=1S/C15H13BN4O2S/c16-11-3-1-2-10(8-11)14-9-15(20-19-14)18-12-4-6-13(7-5-12)23(17,21)22/h1-9H,(H2,17,21,22)(H2,18,19,20)
InChIKeyHAJHGMVJYFEJFD-UHFFFAOYSA-N
MW324.17 g/mol
LogP1.26
Rot. Bonds4

About CID 89203066

CID 89203066 (PubChem CID 89203066) has the molecular formula C15H13BN4O2S and a molecular weight of 324.17 g/mol.

Molecular Properties

Compound NameCID 89203066
PubChem CID89203066
Molecular FormulaC15H13BN4O2S
Molecular Weight324.17 g/mol
Exact Mass324.09
IUPAC Name—
SMILES[B]c1cccc(-c2cc(Nc3ccc(S(N)(=O)=O)cc3)n[nH]2)c1
InChIInChI=1S/C15H13BN4O2S/c16-11-3-1-2-10(8-11)14-9-15(20-19-14)18-12-4-6-13(7-5-12)23(17,21)22/h1-9H,(H2,17,21,22)(H2,18,19,20)
InChIKeyHAJHGMVJYFEJFD-UHFFFAOYSA-N
XLogP1.26
TPSA100.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.17
LogP ≤ 51.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 89203066?
The IUPAC name of CID 89203066 (CID 89203066) is not available.
What is the SMILES notation for CID 89203066?
The canonical SMILES for CID 89203066 is [B]c1cccc(-c2cc(Nc3ccc(S(N)(=O)=O)cc3)n[nH]2)c1.
What is the InChIKey of CID 89203066?
The InChIKey is HAJHGMVJYFEJFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BN4O2S/c16-11-3-1-2-10(8-11)14-9-15(20-19-14)18-12-4-6-13(7-5-12)23(17,21)22/h1-9H,(H2,17,21,22)(H2,18,19,20).
What are the key properties of CID 89203066?
CID 89203066 has a molecular weight of 324.17 g/mol, XLogP of 1.26, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89203066 is sourced from PubChem (CID 89203066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).