CID 134807263

C17H21N3O4S — CID 134807263

IUPAC—
SMILESCOCCNc1ncc(-c2cccc(N[S+](C)(=O)[O-])c2)c2c1OCC2
InChIInChI=1S/C17H21N3O4S/c1-23-9-7-18-17-16-14(6-8-24-16)15(11-19-17)12-4-3-5-13(10-12)20-25(2,21)22/h3-5,10-11H,6-9H2,1-2H3,(H2-,18,19,20,21,22)
InChIKeyCWUXQJNVQBJWSE-UHFFFAOYSA-N
MW363.44 g/mol
LogP2.33
Rot. Bonds7

About CID 134807263

CID 134807263 (PubChem CID 134807263) has the molecular formula C17H21N3O4S and a molecular weight of 363.44 g/mol.

Molecular Properties

Compound NameCID 134807263
PubChem CID134807263
Molecular FormulaC17H21N3O4S
Molecular Weight363.44 g/mol
Exact Mass363.13
IUPAC Name—
SMILESCOCCNc1ncc(-c2cccc(N[S+](C)(=O)[O-])c2)c2c1OCC2
InChIInChI=1S/C17H21N3O4S/c1-23-9-7-18-17-16-14(6-8-24-16)15(11-19-17)12-4-3-5-13(10-12)20-25(2,21)22/h3-5,10-11H,6-9H2,1-2H3,(H2-,18,19,20,21,22)
InChIKeyCWUXQJNVQBJWSE-UHFFFAOYSA-N
XLogP2.33
TPSA95.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 134807263?
The IUPAC name of CID 134807263 (CID 134807263) is not available.
What is the SMILES notation for CID 134807263?
The canonical SMILES for CID 134807263 is COCCNc1ncc(-c2cccc(N[S+](C)(=O)[O-])c2)c2c1OCC2.
What is the InChIKey of CID 134807263?
The InChIKey is CWUXQJNVQBJWSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O4S/c1-23-9-7-18-17-16-14(6-8-24-16)15(11-19-17)12-4-3-5-13(10-12)20-25(2,21)22/h3-5,10-11H,6-9H2,1-2H3,(H2-,18,19,20,21,22).
What are the key properties of CID 134807263?
CID 134807263 has a molecular weight of 363.44 g/mol, XLogP of 2.33, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134807263 is sourced from PubChem (CID 134807263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).