CID 134807307

C24H22F2N2O3S — CID 134807307

IUPAC—
SMILESO=C(NCc1cccc(F)c1)[C@@H]1C[C@@H](c2ccc(F)cc2)N([S+](=O)([O-])c2ccccc2)C1
InChIInChI=1S/C24H22F2N2O3S/c25-20-11-9-18(10-12-20)23-14-19(24(29)27-15-17-5-4-6-21(26)13-17)16-28(23)32(30,31)22-7-2-1-3-8-22/h1-13,19,23H,14-16H2,(H-,27,29,30,31)/t19-,23+/m1/s1
InChIKeyYSEQUIDIRHLFSI-XXBNENTESA-N
MW456.51 g/mol
LogP4.25
Rot. Bonds6

About CID 134807307

CID 134807307 (PubChem CID 134807307) has the molecular formula C24H22F2N2O3S and a molecular weight of 456.51 g/mol.

Molecular Properties

Compound NameCID 134807307
PubChem CID134807307
Molecular FormulaC24H22F2N2O3S
Molecular Weight456.51 g/mol
Exact Mass456.13
IUPAC Name—
SMILESO=C(NCc1cccc(F)c1)[C@@H]1C[C@@H](c2ccc(F)cc2)N([S+](=O)([O-])c2ccccc2)C1
InChIInChI=1S/C24H22F2N2O3S/c25-20-11-9-18(10-12-20)23-14-19(24(29)27-15-17-5-4-6-21(26)13-17)16-28(23)32(30,31)22-7-2-1-3-8-22/h1-13,19,23H,14-16H2,(H-,27,29,30,31)/t19-,23+/m1/s1
InChIKeyYSEQUIDIRHLFSI-XXBNENTESA-N
XLogP4.25
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.51
LogP ≤ 54.25
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 134807307?
The IUPAC name of CID 134807307 (CID 134807307) is not available.
What is the SMILES notation for CID 134807307?
The canonical SMILES for CID 134807307 is O=C(NCc1cccc(F)c1)[C@@H]1C[C@@H](c2ccc(F)cc2)N([S+](=O)([O-])c2ccccc2)C1.
What is the InChIKey of CID 134807307?
The InChIKey is YSEQUIDIRHLFSI-XXBNENTESA-N. The full InChI is InChI=1S/C24H22F2N2O3S/c25-20-11-9-18(10-12-20)23-14-19(24(29)27-15-17-5-4-6-21(26)13-17)16-28(23)32(30,31)22-7-2-1-3-8-22/h1-13,19,23H,14-16H2,(H-,27,29,30,31)/t19-,23+/m1/s1.
What are the key properties of CID 134807307?
CID 134807307 has a molecular weight of 456.51 g/mol, XLogP of 4.25, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134807307 is sourced from PubChem (CID 134807307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).