CID 134786975

C17H20N2O3S — CID 134786975

IUPAC—
SMILESCCCC1CN(Cc2ccccc2)[S+](=O)([O-])c2cccnc2O1
InChIInChI=1S/C17H20N2O3S/c1-2-7-15-13-19(12-14-8-4-3-5-9-14)23(20,21)16-10-6-11-18-17(16)22-15/h3-6,8-11,15H,2,7,12-13H2,1H3
InChIKeySJFJBAYWFIZQBB-UHFFFAOYSA-N
MW332.42 g/mol
LogP3.05
Rot. Bonds4

About CID 134786975

CID 134786975 (PubChem CID 134786975) has the molecular formula C17H20N2O3S and a molecular weight of 332.42 g/mol.

Molecular Properties

Compound NameCID 134786975
PubChem CID134786975
Molecular FormulaC17H20N2O3S
Molecular Weight332.42 g/mol
Exact Mass332.12
IUPAC Name—
SMILESCCCC1CN(Cc2ccccc2)[S+](=O)([O-])c2cccnc2O1
InChIInChI=1S/C17H20N2O3S/c1-2-7-15-13-19(12-14-8-4-3-5-9-14)23(20,21)16-10-6-11-18-17(16)22-15/h3-6,8-11,15H,2,7,12-13H2,1H3
InChIKeySJFJBAYWFIZQBB-UHFFFAOYSA-N
XLogP3.05
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.42
LogP ≤ 53.05
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 134786975?
The IUPAC name of CID 134786975 (CID 134786975) is not available.
What is the SMILES notation for CID 134786975?
The canonical SMILES for CID 134786975 is CCCC1CN(Cc2ccccc2)[S+](=O)([O-])c2cccnc2O1.
What is the InChIKey of CID 134786975?
The InChIKey is SJFJBAYWFIZQBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3S/c1-2-7-15-13-19(12-14-8-4-3-5-9-14)23(20,21)16-10-6-11-18-17(16)22-15/h3-6,8-11,15H,2,7,12-13H2,1H3.
What are the key properties of CID 134786975?
CID 134786975 has a molecular weight of 332.42 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134786975 is sourced from PubChem (CID 134786975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).