CID 134791227

C20H22N2O4S — CID 134791227

IUPAC—
SMILESCOc1ccc(C2=NOC3(CCCN([S+](=O)([O-])c4ccccc4)C3)C2)cc1
InChIInChI=1S/C20H22N2O4S/c1-25-17-10-8-16(9-11-17)19-14-20(26-21-19)12-5-13-22(15-20)27(23,24)18-6-3-2-4-7-18/h2-4,6-11H,5,12-15H2,1H3
InChIKeyRIXCORQVADSFSN-UHFFFAOYSA-N
MW386.47 g/mol
LogP3.26
Rot. Bonds4

About CID 134791227

CID 134791227 (PubChem CID 134791227) has the molecular formula C20H22N2O4S and a molecular weight of 386.47 g/mol.

Molecular Properties

Compound NameCID 134791227
PubChem CID134791227
Molecular FormulaC20H22N2O4S
Molecular Weight386.47 g/mol
Exact Mass386.13
IUPAC Name—
SMILESCOc1ccc(C2=NOC3(CCCN([S+](=O)([O-])c4ccccc4)C3)C2)cc1
InChIInChI=1S/C20H22N2O4S/c1-25-17-10-8-16(9-11-17)19-14-20(26-21-19)12-5-13-22(15-20)27(23,24)18-6-3-2-4-7-18/h2-4,6-11H,5,12-15H2,1H3
InChIKeyRIXCORQVADSFSN-UHFFFAOYSA-N
XLogP3.26
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 134791227?
The IUPAC name of CID 134791227 (CID 134791227) is not available.
What is the SMILES notation for CID 134791227?
The canonical SMILES for CID 134791227 is COc1ccc(C2=NOC3(CCCN([S+](=O)([O-])c4ccccc4)C3)C2)cc1.
What is the InChIKey of CID 134791227?
The InChIKey is RIXCORQVADSFSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4S/c1-25-17-10-8-16(9-11-17)19-14-20(26-21-19)12-5-13-22(15-20)27(23,24)18-6-3-2-4-7-18/h2-4,6-11H,5,12-15H2,1H3.
What are the key properties of CID 134791227?
CID 134791227 has a molecular weight of 386.47 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134791227 is sourced from PubChem (CID 134791227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).