CID 134790469

C16H22N2O4S — CID 134790469

IUPAC—
SMILESCOc1cccc([S+](=O)([O-])N2CCC3(CC(C(C)C)=NO3)C2)c1
InChIInChI=1S/C16H22N2O4S/c1-12(2)15-10-16(22-17-15)7-8-18(11-16)23(19,20)14-6-4-5-13(9-14)21-3/h4-6,9,12H,7-8,10-11H2,1-3H3
InChIKeyBUEIASBPWHBHIX-UHFFFAOYSA-N
MW338.43 g/mol
LogP2.48
Rot. Bonds4

About CID 134790469

CID 134790469 (PubChem CID 134790469) has the molecular formula C16H22N2O4S and a molecular weight of 338.43 g/mol.

Molecular Properties

Compound NameCID 134790469
PubChem CID134790469
Molecular FormulaC16H22N2O4S
Molecular Weight338.43 g/mol
Exact Mass338.13
IUPAC Name—
SMILESCOc1cccc([S+](=O)([O-])N2CCC3(CC(C(C)C)=NO3)C2)c1
InChIInChI=1S/C16H22N2O4S/c1-12(2)15-10-16(22-17-15)7-8-18(11-16)23(19,20)14-6-4-5-13(9-14)21-3/h4-6,9,12H,7-8,10-11H2,1-3H3
InChIKeyBUEIASBPWHBHIX-UHFFFAOYSA-N
XLogP2.48
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 52.48
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 134790469?
The IUPAC name of CID 134790469 (CID 134790469) is not available.
What is the SMILES notation for CID 134790469?
The canonical SMILES for CID 134790469 is COc1cccc([S+](=O)([O-])N2CCC3(CC(C(C)C)=NO3)C2)c1.
What is the InChIKey of CID 134790469?
The InChIKey is BUEIASBPWHBHIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O4S/c1-12(2)15-10-16(22-17-15)7-8-18(11-16)23(19,20)14-6-4-5-13(9-14)21-3/h4-6,9,12H,7-8,10-11H2,1-3H3.
What are the key properties of CID 134790469?
CID 134790469 has a molecular weight of 338.43 g/mol, XLogP of 2.48, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134790469 is sourced from PubChem (CID 134790469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).