CID 134786532

C19H23FN2O4S — CID 134786532

IUPAC—
SMILESCC(C)(C)OCC1CN(Cc2cccc(F)c2)[S+](=O)([O-])c2cccnc2O1
InChIInChI=1S/C19H23FN2O4S/c1-19(2,3)25-13-16-12-22(11-14-6-4-7-15(20)10-14)27(23,24)17-8-5-9-21-18(17)26-16/h4-10,16H,11-13H2,1-3H3
InChIKeyBPOGJKHODUSBSZ-UHFFFAOYSA-N
MW394.47 g/mol
LogP3.20
Rot. Bonds4

About CID 134786532

CID 134786532 (PubChem CID 134786532) has the molecular formula C19H23FN2O4S and a molecular weight of 394.47 g/mol.

Molecular Properties

Compound NameCID 134786532
PubChem CID134786532
Molecular FormulaC19H23FN2O4S
Molecular Weight394.47 g/mol
Exact Mass394.14
IUPAC Name—
SMILESCC(C)(C)OCC1CN(Cc2cccc(F)c2)[S+](=O)([O-])c2cccnc2O1
InChIInChI=1S/C19H23FN2O4S/c1-19(2,3)25-13-16-12-22(11-14-6-4-7-15(20)10-14)27(23,24)17-8-5-9-21-18(17)26-16/h4-10,16H,11-13H2,1-3H3
InChIKeyBPOGJKHODUSBSZ-UHFFFAOYSA-N
XLogP3.20
TPSA74.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 53.20
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 134786532?
The IUPAC name of CID 134786532 (CID 134786532) is not available.
What is the SMILES notation for CID 134786532?
The canonical SMILES for CID 134786532 is CC(C)(C)OCC1CN(Cc2cccc(F)c2)[S+](=O)([O-])c2cccnc2O1.
What is the InChIKey of CID 134786532?
The InChIKey is BPOGJKHODUSBSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN2O4S/c1-19(2,3)25-13-16-12-22(11-14-6-4-7-15(20)10-14)27(23,24)17-8-5-9-21-18(17)26-16/h4-10,16H,11-13H2,1-3H3.
What are the key properties of CID 134786532?
CID 134786532 has a molecular weight of 394.47 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134786532 is sourced from PubChem (CID 134786532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).