CID 134790700

C19H17F3N4O4S — CID 134790700

IUPAC—
SMILESCOc1ccc(-n2nc3n(c2=O)CCN([S+](=O)([O-])c2cccc(C(F)(F)F)c2)C3)cc1
InChIInChI=1S/C19H17F3N4O4S/c1-30-15-7-5-14(6-8-15)26-18(27)25-10-9-24(12-17(25)23-26)31(28,29)16-4-2-3-13(11-16)19(20,21)22/h2-8,11H,9-10,12H2,1H3
InChIKeyFSCOZXVDLMZGDR-UHFFFAOYSA-N
MW454.43 g/mol
LogP2.48
Rot. Bonds4

About CID 134790700

CID 134790700 (PubChem CID 134790700) has the molecular formula C19H17F3N4O4S and a molecular weight of 454.43 g/mol.

Molecular Properties

Compound NameCID 134790700
PubChem CID134790700
Molecular FormulaC19H17F3N4O4S
Molecular Weight454.43 g/mol
Exact Mass454.09
IUPAC Name—
SMILESCOc1ccc(-n2nc3n(c2=O)CCN([S+](=O)([O-])c2cccc(C(F)(F)F)c2)C3)cc1
InChIInChI=1S/C19H17F3N4O4S/c1-30-15-7-5-14(6-8-15)26-18(27)25-10-9-24(12-17(25)23-26)31(28,29)16-4-2-3-13(11-16)19(20,21)22/h2-8,11H,9-10,12H2,1H3
InChIKeyFSCOZXVDLMZGDR-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'}

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Frequently Asked Questions

What is the IUPAC name of CID 134790700?
The IUPAC name of CID 134790700 (CID 134790700) is not available.
What is the SMILES notation for CID 134790700?
The canonical SMILES for CID 134790700 is COc1ccc(-n2nc3n(c2=O)CCN([S+](=O)([O-])c2cccc(C(F)(F)F)c2)C3)cc1.
What is the InChIKey of CID 134790700?
The InChIKey is FSCOZXVDLMZGDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N4O4S/c1-30-15-7-5-14(6-8-15)26-18(27)25-10-9-24(12-17(25)23-26)31(28,29)16-4-2-3-13(11-16)19(20,21)22/h2-8,11H,9-10,12H2,1H3.
What are the key properties of CID 134790700?
CID 134790700 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 134790700 is sourced from PubChem (CID 134790700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).