CID 134791027

C23H22F3N3O3S — CID 134791027

IUPAC—
SMILESCCc1nc2c(c(-c3ccc(OC)cc3)n1)CN([S+](=O)([O-])c1cccc(C(F)(F)F)c1)CC2
InChIInChI=1S/C23H22F3N3O3S/c1-3-21-27-20-11-12-29(33(30,31)18-6-4-5-16(13-18)23(24,25)26)14-19(20)22(28-21)15-7-9-17(32-2)10-8-15/h4-10,13H,3,11-12,14H2,1-2H3
InChIKeyVRWHRUIRDQZLBO-UHFFFAOYSA-N
MW477.51 g/mol
LogP4.70
Rot. Bonds5

About CID 134791027

CID 134791027 (PubChem CID 134791027) has the molecular formula C23H22F3N3O3S and a molecular weight of 477.51 g/mol.

Molecular Properties

Compound NameCID 134791027
PubChem CID134791027
Molecular FormulaC23H22F3N3O3S
Molecular Weight477.51 g/mol
Exact Mass477.13
IUPAC Name—
SMILESCCc1nc2c(c(-c3ccc(OC)cc3)n1)CN([S+](=O)([O-])c1cccc(C(F)(F)F)c1)CC2
InChIInChI=1S/C23H22F3N3O3S/c1-3-21-27-20-11-12-29(33(30,31)18-6-4-5-16(13-18)23(24,25)26)14-19(20)22(28-21)15-7-9-17(32-2)10-8-15/h4-10,13H,3,11-12,14H2,1-2H3
InChIKeyVRWHRUIRDQZLBO-UHFFFAOYSA-N
XLogP4.70
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.51
LogP ≤ 54.70
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 134791027?
The IUPAC name of CID 134791027 (CID 134791027) is not available.
What is the SMILES notation for CID 134791027?
The canonical SMILES for CID 134791027 is CCc1nc2c(c(-c3ccc(OC)cc3)n1)CN([S+](=O)([O-])c1cccc(C(F)(F)F)c1)CC2.
What is the InChIKey of CID 134791027?
The InChIKey is VRWHRUIRDQZLBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N3O3S/c1-3-21-27-20-11-12-29(33(30,31)18-6-4-5-16(13-18)23(24,25)26)14-19(20)22(28-21)15-7-9-17(32-2)10-8-15/h4-10,13H,3,11-12,14H2,1-2H3.
What are the key properties of CID 134791027?
CID 134791027 has a molecular weight of 477.51 g/mol, XLogP of 4.70, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134791027 is sourced from PubChem (CID 134791027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).