CID 134794029

C14H18N2O4S — CID 134794029

IUPAC—
SMILESCOC(=O)N1CC2(Cc3ccccc3N([S+](C)(=O)[O-])C2)C1
InChIInChI=1S/C14H18N2O4S/c1-20-13(17)15-8-14(9-15)7-11-5-3-4-6-12(11)16(10-14)21(2,18)19/h3-6H,7-10H2,1-2H3
InChIKeyGNEUARKKRWLJOX-UHFFFAOYSA-N
MW310.38 g/mol
LogP1.29
Rot. Bonds1

About CID 134794029

CID 134794029 (PubChem CID 134794029) has the molecular formula C14H18N2O4S and a molecular weight of 310.38 g/mol.

Molecular Properties

Compound NameCID 134794029
PubChem CID134794029
Molecular FormulaC14H18N2O4S
Molecular Weight310.38 g/mol
Exact Mass310.10
IUPAC Name—
SMILESCOC(=O)N1CC2(Cc3ccccc3N([S+](C)(=O)[O-])C2)C1
InChIInChI=1S/C14H18N2O4S/c1-20-13(17)15-8-14(9-15)7-11-5-3-4-6-12(11)16(10-14)21(2,18)19/h3-6H,7-10H2,1-2H3
InChIKeyGNEUARKKRWLJOX-UHFFFAOYSA-N
XLogP1.29
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 134794029?
The IUPAC name of CID 134794029 (CID 134794029) is not available.
What is the SMILES notation for CID 134794029?
The canonical SMILES for CID 134794029 is COC(=O)N1CC2(Cc3ccccc3N([S+](C)(=O)[O-])C2)C1.
What is the InChIKey of CID 134794029?
The InChIKey is GNEUARKKRWLJOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4S/c1-20-13(17)15-8-14(9-15)7-11-5-3-4-6-12(11)16(10-14)21(2,18)19/h3-6H,7-10H2,1-2H3.
What are the key properties of CID 134794029?
CID 134794029 has a molecular weight of 310.38 g/mol, XLogP of 1.29, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134794029 is sourced from PubChem (CID 134794029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).