CID 134791112

C19H17F3N4O4S — CID 134791112

IUPAC—
SMILESCOc1cccc([S+](=O)([O-])N2CCn3c(nn(-c4ccc(C(F)(F)F)cc4)c3=O)C2)c1
InChIInChI=1S/C19H17F3N4O4S/c1-30-15-3-2-4-16(11-15)31(28,29)24-9-10-25-17(12-24)23-26(18(25)27)14-7-5-13(6-8-14)19(20,21)22/h2-8,11H,9-10,12H2,1H3
InChIKeyRZDAOUVYIYUFIO-UHFFFAOYSA-N
MW454.43 g/mol
LogP2.48
Rot. Bonds4

About CID 134791112

CID 134791112 (PubChem CID 134791112) has the molecular formula C19H17F3N4O4S and a molecular weight of 454.43 g/mol.

Molecular Properties

Compound NameCID 134791112
PubChem CID134791112
Molecular FormulaC19H17F3N4O4S
Molecular Weight454.43 g/mol
Exact Mass454.09
IUPAC Name—
SMILESCOc1cccc([S+](=O)([O-])N2CCn3c(nn(-c4ccc(C(F)(F)F)cc4)c3=O)C2)c1
InChIInChI=1S/C19H17F3N4O4S/c1-30-15-3-2-4-16(11-15)31(28,29)24-9-10-25-17(12-24)23-26(18(25)27)14-7-5-13(6-8-14)19(20,21)22/h2-8,11H,9-10,12H2,1H3
InChIKeyRZDAOUVYIYUFIO-UHFFFAOYSA-N
XLogP2.48
TPSA92.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.43
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

Analyze CID 134791112 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 134791112?
The IUPAC name of CID 134791112 (CID 134791112) is not available.
What is the SMILES notation for CID 134791112?
The canonical SMILES for CID 134791112 is COc1cccc([S+](=O)([O-])N2CCn3c(nn(-c4ccc(C(F)(F)F)cc4)c3=O)C2)c1.
What is the InChIKey of CID 134791112?
The InChIKey is RZDAOUVYIYUFIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N4O4S/c1-30-15-3-2-4-16(11-15)31(28,29)24-9-10-25-17(12-24)23-26(18(25)27)14-7-5-13(6-8-14)19(20,21)22/h2-8,11H,9-10,12H2,1H3.
What are the key properties of CID 134791112?
CID 134791112 has a molecular weight of 454.43 g/mol, XLogP of 2.48, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134791112 is sourced from PubChem (CID 134791112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).