CID 134790612

C21H26N2O2S — CID 134790612

IUPAC—
SMILESCCN1CCC2(Cc3ccccc3CN([S+](=O)([O-])c3ccccc3)C2)C1
InChIInChI=1S/C21H26N2O2S/c1-2-22-13-12-21(16-22)14-18-8-6-7-9-19(18)15-23(17-21)26(24,25)20-10-4-3-5-11-20/h3-11H,2,12-17H2,1H3
InChIKeyZHHKDDPUBFPWHO-UHFFFAOYSA-N
MW370.52 g/mol
LogP3.36
Rot. Bonds3

About CID 134790612

CID 134790612 (PubChem CID 134790612) has the molecular formula C21H26N2O2S and a molecular weight of 370.52 g/mol.

Molecular Properties

Compound NameCID 134790612
PubChem CID134790612
Molecular FormulaC21H26N2O2S
Molecular Weight370.52 g/mol
Exact Mass370.17
IUPAC Name—
SMILESCCN1CCC2(Cc3ccccc3CN([S+](=O)([O-])c3ccccc3)C2)C1
InChIInChI=1S/C21H26N2O2S/c1-2-22-13-12-21(16-22)14-18-8-6-7-9-19(18)15-23(17-21)26(24,25)20-10-4-3-5-11-20/h3-11H,2,12-17H2,1H3
InChIKeyZHHKDDPUBFPWHO-UHFFFAOYSA-N
XLogP3.36
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.52
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 134790612?
The IUPAC name of CID 134790612 (CID 134790612) is not available.
What is the SMILES notation for CID 134790612?
The canonical SMILES for CID 134790612 is CCN1CCC2(Cc3ccccc3CN([S+](=O)([O-])c3ccccc3)C2)C1.
What is the InChIKey of CID 134790612?
The InChIKey is ZHHKDDPUBFPWHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O2S/c1-2-22-13-12-21(16-22)14-18-8-6-7-9-19(18)15-23(17-21)26(24,25)20-10-4-3-5-11-20/h3-11H,2,12-17H2,1H3.
What are the key properties of CID 134790612?
CID 134790612 has a molecular weight of 370.52 g/mol, XLogP of 3.36, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134790612 is sourced from PubChem (CID 134790612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).