CID 134811164

C22H25FN2O3S — CID 134811164

IUPAC—
SMILESO=C(NCCc1ccccc1)[C@@H]1C[C@H](c2ccc(F)cc2)N([S+](=O)([O-])C2CC2)C1
InChIInChI=1S/C22H25FN2O3S/c23-19-8-6-17(7-9-19)21-14-18(15-25(21)29(27,28)20-10-11-20)22(26)24-13-12-16-4-2-1-3-5-16/h1-9,18,20-21H,10-15H2,(H-,24,26,27,28)/t18-,21-/m1/s1
InChIKeyCKNMFZHJMBCLBJ-WIYYLYMNSA-N
MW416.52 g/mol
LogP3.25
Rot. Bonds7

About CID 134811164

CID 134811164 (PubChem CID 134811164) has the molecular formula C22H25FN2O3S and a molecular weight of 416.52 g/mol.

Molecular Properties

Compound NameCID 134811164
PubChem CID134811164
Molecular FormulaC22H25FN2O3S
Molecular Weight416.52 g/mol
Exact Mass416.16
IUPAC Name—
SMILESO=C(NCCc1ccccc1)[C@@H]1C[C@H](c2ccc(F)cc2)N([S+](=O)([O-])C2CC2)C1
InChIInChI=1S/C22H25FN2O3S/c23-19-8-6-17(7-9-19)21-14-18(15-25(21)29(27,28)20-10-11-20)22(26)24-13-12-16-4-2-1-3-5-16/h1-9,18,20-21H,10-15H2,(H-,24,26,27,28)/t18-,21-/m1/s1
InChIKeyCKNMFZHJMBCLBJ-WIYYLYMNSA-N
XLogP3.25
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 134811164?
The IUPAC name of CID 134811164 (CID 134811164) is not available.
What is the SMILES notation for CID 134811164?
The canonical SMILES for CID 134811164 is O=C(NCCc1ccccc1)[C@@H]1C[C@H](c2ccc(F)cc2)N([S+](=O)([O-])C2CC2)C1.
What is the InChIKey of CID 134811164?
The InChIKey is CKNMFZHJMBCLBJ-WIYYLYMNSA-N. The full InChI is InChI=1S/C22H25FN2O3S/c23-19-8-6-17(7-9-19)21-14-18(15-25(21)29(27,28)20-10-11-20)22(26)24-13-12-16-4-2-1-3-5-16/h1-9,18,20-21H,10-15H2,(H-,24,26,27,28)/t18-,21-/m1/s1.
What are the key properties of CID 134811164?
CID 134811164 has a molecular weight of 416.52 g/mol, XLogP of 3.25, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134811164 is sourced from PubChem (CID 134811164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).