CID 134808949

C21H24N2O4S — CID 134808949

IUPAC—
SMILESO=C1N(Cc2ccccc2)CCOC12CCN([S+](=O)([O-])c1ccccc1)CC2
InChIInChI=1S/C21H24N2O4S/c24-20-21(27-16-15-22(20)17-18-7-3-1-4-8-18)11-13-23(14-12-21)28(25,26)19-9-5-2-6-10-19/h1-10H,11-17H2
InChIKeyARFPPJTYWZVNQS-UHFFFAOYSA-N
MW400.50 g/mol
LogP2.48
Rot. Bonds4

About CID 134808949

CID 134808949 (PubChem CID 134808949) has the molecular formula C21H24N2O4S and a molecular weight of 400.50 g/mol.

Molecular Properties

Compound NameCID 134808949
PubChem CID134808949
Molecular FormulaC21H24N2O4S
Molecular Weight400.50 g/mol
Exact Mass400.15
IUPAC Name—
SMILESO=C1N(Cc2ccccc2)CCOC12CCN([S+](=O)([O-])c1ccccc1)CC2
InChIInChI=1S/C21H24N2O4S/c24-20-21(27-16-15-22(20)17-18-7-3-1-4-8-18)11-13-23(14-12-21)28(25,26)19-9-5-2-6-10-19/h1-10H,11-17H2
InChIKeyARFPPJTYWZVNQS-UHFFFAOYSA-N
XLogP2.48
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 52.48
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 134808949?
The IUPAC name of CID 134808949 (CID 134808949) is not available.
What is the SMILES notation for CID 134808949?
The canonical SMILES for CID 134808949 is O=C1N(Cc2ccccc2)CCOC12CCN([S+](=O)([O-])c1ccccc1)CC2.
What is the InChIKey of CID 134808949?
The InChIKey is ARFPPJTYWZVNQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4S/c24-20-21(27-16-15-22(20)17-18-7-3-1-4-8-18)11-13-23(14-12-21)28(25,26)19-9-5-2-6-10-19/h1-10H,11-17H2.
What are the key properties of CID 134808949?
CID 134808949 has a molecular weight of 400.50 g/mol, XLogP of 2.48, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134808949 is sourced from PubChem (CID 134808949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).