CID 134793865

C23H21ClF3N3O2S — CID 134793865

IUPAC—
SMILESCC(C)c1nc2c(c(-c3ccc(Cl)cc3)n1)CN([S+](=O)([O-])c1cccc(C(F)(F)F)c1)CC2
InChIInChI=1S/C23H21ClF3N3O2S/c1-14(2)22-28-20-10-11-30(13-19(20)21(29-22)15-6-8-17(24)9-7-15)33(31,32)18-5-3-4-16(12-18)23(25,26)27/h3-9,12,14H,10-11,13H2,1-2H3
InChIKeyAFOVFCHBTIEBAS-UHFFFAOYSA-N
MW495.95 g/mol
LogP5.90
Rot. Bonds4

About CID 134793865

CID 134793865 (PubChem CID 134793865) has the molecular formula C23H21ClF3N3O2S and a molecular weight of 495.95 g/mol.

Molecular Properties

Compound NameCID 134793865
PubChem CID134793865
Molecular FormulaC23H21ClF3N3O2S
Molecular Weight495.95 g/mol
Exact Mass495.10
IUPAC Name—
SMILESCC(C)c1nc2c(c(-c3ccc(Cl)cc3)n1)CN([S+](=O)([O-])c1cccc(C(F)(F)F)c1)CC2
InChIInChI=1S/C23H21ClF3N3O2S/c1-14(2)22-28-20-10-11-30(13-19(20)21(29-22)15-6-8-17(24)9-7-15)33(31,32)18-5-3-4-16(12-18)23(25,26)27/h3-9,12,14H,10-11,13H2,1-2H3
InChIKeyAFOVFCHBTIEBAS-UHFFFAOYSA-N
XLogP5.90
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.95
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 134793865?
The IUPAC name of CID 134793865 (CID 134793865) is not available.
What is the SMILES notation for CID 134793865?
The canonical SMILES for CID 134793865 is CC(C)c1nc2c(c(-c3ccc(Cl)cc3)n1)CN([S+](=O)([O-])c1cccc(C(F)(F)F)c1)CC2.
What is the InChIKey of CID 134793865?
The InChIKey is AFOVFCHBTIEBAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClF3N3O2S/c1-14(2)22-28-20-10-11-30(13-19(20)21(29-22)15-6-8-17(24)9-7-15)33(31,32)18-5-3-4-16(12-18)23(25,26)27/h3-9,12,14H,10-11,13H2,1-2H3.
What are the key properties of CID 134793865?
CID 134793865 has a molecular weight of 495.95 g/mol, XLogP of 5.90, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134793865 is sourced from PubChem (CID 134793865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).