CID 134808110

C21H23FN2O3S — CID 134808110

IUPAC—
SMILESCN(C(=O)[C@@H]1C[C@H](c2ccc(F)cc2)N([S+](=O)([O-])C2CC2)C1)c1ccccc1
InChIInChI=1S/C21H23FN2O3S/c1-23(18-5-3-2-4-6-18)21(25)16-13-20(15-7-9-17(22)10-8-15)24(14-16)28(26,27)19-11-12-19/h2-10,16,19-20H,11-14H2,1H3/t16-,20-/m1/s1
InChIKeyREDJRJFLVQOZJS-OXQOHEQNSA-N
MW402.49 g/mol
LogP3.56
Rot. Bonds5

About CID 134808110

CID 134808110 (PubChem CID 134808110) has the molecular formula C21H23FN2O3S and a molecular weight of 402.49 g/mol.

Molecular Properties

Compound NameCID 134808110
PubChem CID134808110
Molecular FormulaC21H23FN2O3S
Molecular Weight402.49 g/mol
Exact Mass402.14
IUPAC Name—
SMILESCN(C(=O)[C@@H]1C[C@H](c2ccc(F)cc2)N([S+](=O)([O-])C2CC2)C1)c1ccccc1
InChIInChI=1S/C21H23FN2O3S/c1-23(18-5-3-2-4-6-18)21(25)16-13-20(15-7-9-17(22)10-8-15)24(14-16)28(26,27)19-11-12-19/h2-10,16,19-20H,11-14H2,1H3/t16-,20-/m1/s1
InChIKeyREDJRJFLVQOZJS-OXQOHEQNSA-N
XLogP3.56
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 53.56
H-Bond Donors ≤ 50
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 134808110?
The IUPAC name of CID 134808110 (CID 134808110) is not available.
What is the SMILES notation for CID 134808110?
The canonical SMILES for CID 134808110 is CN(C(=O)[C@@H]1C[C@H](c2ccc(F)cc2)N([S+](=O)([O-])C2CC2)C1)c1ccccc1.
What is the InChIKey of CID 134808110?
The InChIKey is REDJRJFLVQOZJS-OXQOHEQNSA-N. The full InChI is InChI=1S/C21H23FN2O3S/c1-23(18-5-3-2-4-6-18)21(25)16-13-20(15-7-9-17(22)10-8-15)24(14-16)28(26,27)19-11-12-19/h2-10,16,19-20H,11-14H2,1H3/t16-,20-/m1/s1.
What are the key properties of CID 134808110?
CID 134808110 has a molecular weight of 402.49 g/mol, XLogP of 3.56, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134808110 is sourced from PubChem (CID 134808110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).