CID 134795667

C19H20N2O4S — CID 134795667

IUPAC—
SMILESCOc1ccc(C2=NOC3(CCN([S+](=O)([O-])c4ccccc4)C3)C2)cc1
InChIInChI=1S/C19H20N2O4S/c1-24-16-9-7-15(8-10-16)18-13-19(25-20-18)11-12-21(14-19)26(22,23)17-5-3-2-4-6-17/h2-10H,11-14H2,1H3
InChIKeyDZSLKMREUJFKCU-UHFFFAOYSA-N
MW372.45 g/mol
LogP2.87
Rot. Bonds4

About CID 134795667

CID 134795667 (PubChem CID 134795667) has the molecular formula C19H20N2O4S and a molecular weight of 372.45 g/mol.

Molecular Properties

Compound NameCID 134795667
PubChem CID134795667
Molecular FormulaC19H20N2O4S
Molecular Weight372.45 g/mol
Exact Mass372.11
IUPAC Name—
SMILESCOc1ccc(C2=NOC3(CCN([S+](=O)([O-])c4ccccc4)C3)C2)cc1
InChIInChI=1S/C19H20N2O4S/c1-24-16-9-7-15(8-10-16)18-13-19(25-20-18)11-12-21(14-19)26(22,23)17-5-3-2-4-6-17/h2-10H,11-14H2,1H3
InChIKeyDZSLKMREUJFKCU-UHFFFAOYSA-N
XLogP2.87
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 52.87
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 134795667?
The IUPAC name of CID 134795667 (CID 134795667) is not available.
What is the SMILES notation for CID 134795667?
The canonical SMILES for CID 134795667 is COc1ccc(C2=NOC3(CCN([S+](=O)([O-])c4ccccc4)C3)C2)cc1.
What is the InChIKey of CID 134795667?
The InChIKey is DZSLKMREUJFKCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O4S/c1-24-16-9-7-15(8-10-16)18-13-19(25-20-18)11-12-21(14-19)26(22,23)17-5-3-2-4-6-17/h2-10H,11-14H2,1H3.
What are the key properties of CID 134795667?
CID 134795667 has a molecular weight of 372.45 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134795667 is sourced from PubChem (CID 134795667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).