CID 134791468

C21H24N2O3S — CID 134791468

IUPAC—
SMILESO=[S+]([O-])(c1ccccc1)N1CC2(CCCN2C2COC2)Cc2ccccc21
InChIInChI=1S/C21H24N2O3S/c24-27(25,19-8-2-1-3-9-19)23-16-21(13-17-7-4-5-10-20(17)23)11-6-12-22(21)18-14-26-15-18/h1-5,7-10,18H,6,11-16H2
InChIKeyYEYCOQHUJOKMAM-UHFFFAOYSA-N
MW384.50 g/mol
LogP2.89
Rot. Bonds3

About CID 134791468

CID 134791468 (PubChem CID 134791468) has the molecular formula C21H24N2O3S and a molecular weight of 384.50 g/mol.

Molecular Properties

Compound NameCID 134791468
PubChem CID134791468
Molecular FormulaC21H24N2O3S
Molecular Weight384.50 g/mol
Exact Mass384.15
IUPAC Name—
SMILESO=[S+]([O-])(c1ccccc1)N1CC2(CCCN2C2COC2)Cc2ccccc21
InChIInChI=1S/C21H24N2O3S/c24-27(25,19-8-2-1-3-9-19)23-16-21(13-17-7-4-5-10-20(17)23)11-6-12-22(21)18-14-26-15-18/h1-5,7-10,18H,6,11-16H2
InChIKeyYEYCOQHUJOKMAM-UHFFFAOYSA-N
XLogP2.89
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 52.89
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 134791468?
The IUPAC name of CID 134791468 (CID 134791468) is not available.
What is the SMILES notation for CID 134791468?
The canonical SMILES for CID 134791468 is O=[S+]([O-])(c1ccccc1)N1CC2(CCCN2C2COC2)Cc2ccccc21.
What is the InChIKey of CID 134791468?
The InChIKey is YEYCOQHUJOKMAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3S/c24-27(25,19-8-2-1-3-9-19)23-16-21(13-17-7-4-5-10-20(17)23)11-6-12-22(21)18-14-26-15-18/h1-5,7-10,18H,6,11-16H2.
What are the key properties of CID 134791468?
CID 134791468 has a molecular weight of 384.50 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134791468 is sourced from PubChem (CID 134791468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).