CID 134791547

C20H22N2O5S — CID 134791547

IUPAC—
SMILESCOc1ccc(C2=NOC3(CCN([S+](=O)([O-])c4cccc(OC)c4)C3)C2)cc1
InChIInChI=1S/C20H22N2O5S/c1-25-16-8-6-15(7-9-16)19-13-20(27-21-19)10-11-22(14-20)28(23,24)18-5-3-4-17(12-18)26-2/h3-9,12H,10-11,13-14H2,1-2H3
InChIKeyHRPQGYXAXJIMNZ-UHFFFAOYSA-N
MW402.47 g/mol
LogP2.88
Rot. Bonds5

About CID 134791547

CID 134791547 (PubChem CID 134791547) has the molecular formula C20H22N2O5S and a molecular weight of 402.47 g/mol.

Molecular Properties

Compound NameCID 134791547
PubChem CID134791547
Molecular FormulaC20H22N2O5S
Molecular Weight402.47 g/mol
Exact Mass402.12
IUPAC Name—
SMILESCOc1ccc(C2=NOC3(CCN([S+](=O)([O-])c4cccc(OC)c4)C3)C2)cc1
InChIInChI=1S/C20H22N2O5S/c1-25-16-8-6-15(7-9-16)19-13-20(27-21-19)10-11-22(14-20)28(23,24)18-5-3-4-17(12-18)26-2/h3-9,12H,10-11,13-14H2,1-2H3
InChIKeyHRPQGYXAXJIMNZ-UHFFFAOYSA-N
XLogP2.88
TPSA83.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 134791547?
The IUPAC name of CID 134791547 (CID 134791547) is not available.
What is the SMILES notation for CID 134791547?
The canonical SMILES for CID 134791547 is COc1ccc(C2=NOC3(CCN([S+](=O)([O-])c4cccc(OC)c4)C3)C2)cc1.
What is the InChIKey of CID 134791547?
The InChIKey is HRPQGYXAXJIMNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O5S/c1-25-16-8-6-15(7-9-16)19-13-20(27-21-19)10-11-22(14-20)28(23,24)18-5-3-4-17(12-18)26-2/h3-9,12H,10-11,13-14H2,1-2H3.
What are the key properties of CID 134791547?
CID 134791547 has a molecular weight of 402.47 g/mol, XLogP of 2.88, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134791547 is sourced from PubChem (CID 134791547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).