CID 134791551

C16H16N2O3S2 — CID 134791551

IUPAC—
SMILESCN1C(=O)C2(CCN([S+](=O)([O-])c3cccs3)C2)c2ccccc21
InChIInChI=1S/C16H16N2O3S2/c1-17-13-6-3-2-5-12(13)16(15(17)19)8-9-18(11-16)23(20,21)14-7-4-10-22-14/h2-7,10H,8-9,11H2,1H3
InChIKeyRQAZGFCDBKCZMY-UHFFFAOYSA-N
MW348.45 g/mol
LogP2.27
Rot. Bonds2

About CID 134791551

CID 134791551 (PubChem CID 134791551) has the molecular formula C16H16N2O3S2 and a molecular weight of 348.45 g/mol.

Molecular Properties

Compound NameCID 134791551
PubChem CID134791551
Molecular FormulaC16H16N2O3S2
Molecular Weight348.45 g/mol
Exact Mass348.06
IUPAC Name—
SMILESCN1C(=O)C2(CCN([S+](=O)([O-])c3cccs3)C2)c2ccccc21
InChIInChI=1S/C16H16N2O3S2/c1-17-13-6-3-2-5-12(13)16(15(17)19)8-9-18(11-16)23(20,21)14-7-4-10-22-14/h2-7,10H,8-9,11H2,1H3
InChIKeyRQAZGFCDBKCZMY-UHFFFAOYSA-N
XLogP2.27
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 134791551?
The IUPAC name of CID 134791551 (CID 134791551) is not available.
What is the SMILES notation for CID 134791551?
The canonical SMILES for CID 134791551 is CN1C(=O)C2(CCN([S+](=O)([O-])c3cccs3)C2)c2ccccc21.
What is the InChIKey of CID 134791551?
The InChIKey is RQAZGFCDBKCZMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3S2/c1-17-13-6-3-2-5-12(13)16(15(17)19)8-9-18(11-16)23(20,21)14-7-4-10-22-14/h2-7,10H,8-9,11H2,1H3.
What are the key properties of CID 134791551?
CID 134791551 has a molecular weight of 348.45 g/mol, XLogP of 2.27, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134791551 is sourced from PubChem (CID 134791551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).