CID 134799373

C18H16F2N4O4S — CID 134799373

IUPAC—
SMILESCOc1cccc([S+](=O)([O-])N2CCn3c(nn(-c4ccc(F)cc4F)c3=O)C2)c1
InChIInChI=1S/C18H16F2N4O4S/c1-28-13-3-2-4-14(10-13)29(26,27)22-7-8-23-17(11-22)21-24(18(23)25)16-6-5-12(19)9-15(16)20/h2-6,9-10H,7-8,11H2,1H3
InChIKeyRQYCCQYWDZDNFX-UHFFFAOYSA-N
MW422.41 g/mol
LogP1.74
Rot. Bonds4

About CID 134799373

CID 134799373 (PubChem CID 134799373) has the molecular formula C18H16F2N4O4S and a molecular weight of 422.41 g/mol.

Molecular Properties

Compound NameCID 134799373
PubChem CID134799373
Molecular FormulaC18H16F2N4O4S
Molecular Weight422.41 g/mol
Exact Mass422.09
IUPAC Name—
SMILESCOc1cccc([S+](=O)([O-])N2CCn3c(nn(-c4ccc(F)cc4F)c3=O)C2)c1
InChIInChI=1S/C18H16F2N4O4S/c1-28-13-3-2-4-14(10-13)29(26,27)22-7-8-23-17(11-22)21-24(18(23)25)16-6-5-12(19)9-15(16)20/h2-6,9-10H,7-8,11H2,1H3
InChIKeyRQYCCQYWDZDNFX-UHFFFAOYSA-N
XLogP1.74
TPSA92.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.41
LogP ≤ 51.74
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 134799373?
The IUPAC name of CID 134799373 (CID 134799373) is not available.
What is the SMILES notation for CID 134799373?
The canonical SMILES for CID 134799373 is COc1cccc([S+](=O)([O-])N2CCn3c(nn(-c4ccc(F)cc4F)c3=O)C2)c1.
What is the InChIKey of CID 134799373?
The InChIKey is RQYCCQYWDZDNFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F2N4O4S/c1-28-13-3-2-4-14(10-13)29(26,27)22-7-8-23-17(11-22)21-24(18(23)25)16-6-5-12(19)9-15(16)20/h2-6,9-10H,7-8,11H2,1H3.
What are the key properties of CID 134799373?
CID 134799373 has a molecular weight of 422.41 g/mol, XLogP of 1.74, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134799373 is sourced from PubChem (CID 134799373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).