CID 134787713

C18H16F3N3O4S — CID 134787713

IUPAC—
SMILESO=C(c1ccc(C(F)(F)F)cc1)N1CCC2(CN[S+](=O)([O-])c3cccnc3O2)C1
InChIInChI=1S/C18H16F3N3O4S/c19-18(20,21)13-5-3-12(4-6-13)16(25)24-9-7-17(11-24)10-23-29(26,27)14-2-1-8-22-15(14)28-17/h1-6,8H,7,9-11H2,(H-,23,26,27)
InChIKeyRPGINBNBJBFUKS-UHFFFAOYSA-N
MW427.40 g/mol
LogP2.27
Rot. Bonds1

About CID 134787713

CID 134787713 (PubChem CID 134787713) has the molecular formula C18H16F3N3O4S and a molecular weight of 427.40 g/mol.

Molecular Properties

Compound NameCID 134787713
PubChem CID134787713
Molecular FormulaC18H16F3N3O4S
Molecular Weight427.40 g/mol
Exact Mass427.08
IUPAC Name—
SMILESO=C(c1ccc(C(F)(F)F)cc1)N1CCC2(CN[S+](=O)([O-])c3cccnc3O2)C1
InChIInChI=1S/C18H16F3N3O4S/c19-18(20,21)13-5-3-12(4-6-13)16(25)24-9-7-17(11-24)10-23-29(26,27)14-2-1-8-22-15(14)28-17/h1-6,8H,7,9-11H2,(H-,23,26,27)
InChIKeyRPGINBNBJBFUKS-UHFFFAOYSA-N
XLogP2.27
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.40
LogP ≤ 52.27
H-Bond Donors ≤ 51
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 134787713?
The IUPAC name of CID 134787713 (CID 134787713) is not available.
What is the SMILES notation for CID 134787713?
The canonical SMILES for CID 134787713 is O=C(c1ccc(C(F)(F)F)cc1)N1CCC2(CN[S+](=O)([O-])c3cccnc3O2)C1.
What is the InChIKey of CID 134787713?
The InChIKey is RPGINBNBJBFUKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N3O4S/c19-18(20,21)13-5-3-12(4-6-13)16(25)24-9-7-17(11-24)10-23-29(26,27)14-2-1-8-22-15(14)28-17/h1-6,8H,7,9-11H2,(H-,23,26,27).
What are the key properties of CID 134787713?
CID 134787713 has a molecular weight of 427.40 g/mol, XLogP of 2.27, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134787713 is sourced from PubChem (CID 134787713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).