CID 134791251

C20H19F3N2O4S — CID 134791251

IUPAC—
SMILESCOc1cccc([S+](=O)([O-])N2CCC3(CC(c4cccc(C(F)(F)F)c4)=NO3)C2)c1
InChIInChI=1S/C20H19F3N2O4S/c1-28-16-6-3-7-17(11-16)30(26,27)25-9-8-19(13-25)12-18(24-29-19)14-4-2-5-15(10-14)20(21,22)23/h2-7,10-11H,8-9,12-13H2,1H3
InChIKeyBCPFKNZKSSYBTH-UHFFFAOYSA-N
MW440.44 g/mol
LogP3.89
Rot. Bonds4

About CID 134791251

CID 134791251 (PubChem CID 134791251) has the molecular formula C20H19F3N2O4S and a molecular weight of 440.44 g/mol.

Molecular Properties

Compound NameCID 134791251
PubChem CID134791251
Molecular FormulaC20H19F3N2O4S
Molecular Weight440.44 g/mol
Exact Mass440.10
IUPAC Name—
SMILESCOc1cccc([S+](=O)([O-])N2CCC3(CC(c4cccc(C(F)(F)F)c4)=NO3)C2)c1
InChIInChI=1S/C20H19F3N2O4S/c1-28-16-6-3-7-17(11-16)30(26,27)25-9-8-19(13-25)12-18(24-29-19)14-4-2-5-15(10-14)20(21,22)23/h2-7,10-11H,8-9,12-13H2,1H3
InChIKeyBCPFKNZKSSYBTH-UHFFFAOYSA-N
XLogP3.89
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.44
LogP ≤ 53.89
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 134791251?
The IUPAC name of CID 134791251 (CID 134791251) is not available.
What is the SMILES notation for CID 134791251?
The canonical SMILES for CID 134791251 is COc1cccc([S+](=O)([O-])N2CCC3(CC(c4cccc(C(F)(F)F)c4)=NO3)C2)c1.
What is the InChIKey of CID 134791251?
The InChIKey is BCPFKNZKSSYBTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N2O4S/c1-28-16-6-3-7-17(11-16)30(26,27)25-9-8-19(13-25)12-18(24-29-19)14-4-2-5-15(10-14)20(21,22)23/h2-7,10-11H,8-9,12-13H2,1H3.
What are the key properties of CID 134791251?
CID 134791251 has a molecular weight of 440.44 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134791251 is sourced from PubChem (CID 134791251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).