CID 134807619

C22H23N3O4S — CID 134807619

IUPAC—
SMILESCc1noc(C)c1-c1cc2cc(CN(C)C)oc2c(-c2ccc([S+](C)(=O)[O-])cc2)n1
InChIInChI=1S/C22H23N3O4S/c1-13-20(14(2)29-24-13)19-11-16-10-17(12-25(3)4)28-22(16)21(23-19)15-6-8-18(9-7-15)30(5,26)27/h6-11H,12H2,1-5H3
InChIKeyMGAKIRNRRKSDQG-UHFFFAOYSA-N
MW425.51 g/mol
LogP4.45
Rot. Bonds5

About CID 134807619

CID 134807619 (PubChem CID 134807619) has the molecular formula C22H23N3O4S and a molecular weight of 425.51 g/mol.

Molecular Properties

Compound NameCID 134807619
PubChem CID134807619
Molecular FormulaC22H23N3O4S
Molecular Weight425.51 g/mol
Exact Mass425.14
IUPAC Name—
SMILESCc1noc(C)c1-c1cc2cc(CN(C)C)oc2c(-c2ccc([S+](C)(=O)[O-])cc2)n1
InChIInChI=1S/C22H23N3O4S/c1-13-20(14(2)29-24-13)19-11-16-10-17(12-25(3)4)28-22(16)21(23-19)15-6-8-18(9-7-15)30(5,26)27/h6-11H,12H2,1-5H3
InChIKeyMGAKIRNRRKSDQG-UHFFFAOYSA-N
XLogP4.45
TPSA95.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 134807619?
The IUPAC name of CID 134807619 (CID 134807619) is not available.
What is the SMILES notation for CID 134807619?
The canonical SMILES for CID 134807619 is Cc1noc(C)c1-c1cc2cc(CN(C)C)oc2c(-c2ccc([S+](C)(=O)[O-])cc2)n1.
What is the InChIKey of CID 134807619?
The InChIKey is MGAKIRNRRKSDQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4S/c1-13-20(14(2)29-24-13)19-11-16-10-17(12-25(3)4)28-22(16)21(23-19)15-6-8-18(9-7-15)30(5,26)27/h6-11H,12H2,1-5H3.
What are the key properties of CID 134807619?
CID 134807619 has a molecular weight of 425.51 g/mol, XLogP of 4.45, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134807619 is sourced from PubChem (CID 134807619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).