CID 134807317

C25H25FN2O3S — CID 134807317

IUPAC—
SMILESCN(Cc1ccccc1)C(=O)[C@@H]1C[C@@H](c2ccc(F)cc2)N([S+](=O)([O-])c2ccccc2)C1
InChIInChI=1S/C25H25FN2O3S/c1-27(17-19-8-4-2-5-9-19)25(29)21-16-24(20-12-14-22(26)15-13-20)28(18-21)32(30,31)23-10-6-3-7-11-23/h2-15,21,24H,16-18H2,1H3/t21-,24+/m1/s1
InChIKeyMPNVKFSCPSANCB-QPPBQGQZSA-N
MW452.55 g/mol
LogP4.45
Rot. Bonds6

About CID 134807317

CID 134807317 (PubChem CID 134807317) has the molecular formula C25H25FN2O3S and a molecular weight of 452.55 g/mol.

Molecular Properties

Compound NameCID 134807317
PubChem CID134807317
Molecular FormulaC25H25FN2O3S
Molecular Weight452.55 g/mol
Exact Mass452.16
IUPAC Name—
SMILESCN(Cc1ccccc1)C(=O)[C@@H]1C[C@@H](c2ccc(F)cc2)N([S+](=O)([O-])c2ccccc2)C1
InChIInChI=1S/C25H25FN2O3S/c1-27(17-19-8-4-2-5-9-19)25(29)21-16-24(20-12-14-22(26)15-13-20)28(18-21)32(30,31)23-10-6-3-7-11-23/h2-15,21,24H,16-18H2,1H3/t21-,24+/m1/s1
InChIKeyMPNVKFSCPSANCB-QPPBQGQZSA-N
XLogP4.45
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.55
LogP ≤ 54.45
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 134807317?
The IUPAC name of CID 134807317 (CID 134807317) is not available.
What is the SMILES notation for CID 134807317?
The canonical SMILES for CID 134807317 is CN(Cc1ccccc1)C(=O)[C@@H]1C[C@@H](c2ccc(F)cc2)N([S+](=O)([O-])c2ccccc2)C1.
What is the InChIKey of CID 134807317?
The InChIKey is MPNVKFSCPSANCB-QPPBQGQZSA-N. The full InChI is InChI=1S/C25H25FN2O3S/c1-27(17-19-8-4-2-5-9-19)25(29)21-16-24(20-12-14-22(26)15-13-20)28(18-21)32(30,31)23-10-6-3-7-11-23/h2-15,21,24H,16-18H2,1H3/t21-,24+/m1/s1.
What are the key properties of CID 134807317?
CID 134807317 has a molecular weight of 452.55 g/mol, XLogP of 4.45, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134807317 is sourced from PubChem (CID 134807317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).