CID 134790435

C21H24N2O5S — CID 134790435

IUPAC—
SMILESCOc1ccc(C2=NOC3(CCCN([S+](=O)([O-])c4cccc(OC)c4)C3)C2)cc1
InChIInChI=1S/C21H24N2O5S/c1-26-17-9-7-16(8-10-17)20-14-21(28-22-20)11-4-12-23(15-21)29(24,25)19-6-3-5-18(13-19)27-2/h3,5-10,13H,4,11-12,14-15H2,1-2H3
InChIKeySGICNIXJRZZDME-UHFFFAOYSA-N
MW416.50 g/mol
LogP3.27
Rot. Bonds5

About CID 134790435

CID 134790435 (PubChem CID 134790435) has the molecular formula C21H24N2O5S and a molecular weight of 416.50 g/mol.

Molecular Properties

Compound NameCID 134790435
PubChem CID134790435
Molecular FormulaC21H24N2O5S
Molecular Weight416.50 g/mol
Exact Mass416.14
IUPAC Name—
SMILESCOc1ccc(C2=NOC3(CCCN([S+](=O)([O-])c4cccc(OC)c4)C3)C2)cc1
InChIInChI=1S/C21H24N2O5S/c1-26-17-9-7-16(8-10-17)20-14-21(28-22-20)11-4-12-23(15-21)29(24,25)19-6-3-5-18(13-19)27-2/h3,5-10,13H,4,11-12,14-15H2,1-2H3
InChIKeySGICNIXJRZZDME-UHFFFAOYSA-N
XLogP3.27
TPSA83.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 53.27
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 134790435?
The IUPAC name of CID 134790435 (CID 134790435) is not available.
What is the SMILES notation for CID 134790435?
The canonical SMILES for CID 134790435 is COc1ccc(C2=NOC3(CCCN([S+](=O)([O-])c4cccc(OC)c4)C3)C2)cc1.
What is the InChIKey of CID 134790435?
The InChIKey is SGICNIXJRZZDME-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O5S/c1-26-17-9-7-16(8-10-17)20-14-21(28-22-20)11-4-12-23(15-21)29(24,25)19-6-3-5-18(13-19)27-2/h3,5-10,13H,4,11-12,14-15H2,1-2H3.
What are the key properties of CID 134790435?
CID 134790435 has a molecular weight of 416.50 g/mol, XLogP of 3.27, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134790435 is sourced from PubChem (CID 134790435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).