CID 137299442

C15H17F3N4O3S — CID 137299442

IUPAC—
SMILESCn1nc(C2CCN([S+](=O)([O-])c3cccc(C(F)(F)F)c3)CC2)[nH]c1=O
InChIInChI=1S/C15H17F3N4O3S/c1-21-14(23)19-13(20-21)10-5-7-22(8-6-10)26(24,25)12-4-2-3-11(9-12)15(16,17)18/h2-4,9-10H,5-8H2,1H3,(H-,19,20,23,24,25)
InChIKeyUJENQFLTTFIRFB-UHFFFAOYSA-N
MW390.39 g/mol
LogP1.91
Rot. Bonds3

About CID 137299442

CID 137299442 (PubChem CID 137299442) has the molecular formula C15H17F3N4O3S and a molecular weight of 390.39 g/mol.

Molecular Properties

Compound NameCID 137299442
PubChem CID137299442
Molecular FormulaC15H17F3N4O3S
Molecular Weight390.39 g/mol
Exact Mass390.10
IUPAC Name—
SMILESCn1nc(C2CCN([S+](=O)([O-])c3cccc(C(F)(F)F)c3)CC2)[nH]c1=O
InChIInChI=1S/C15H17F3N4O3S/c1-21-14(23)19-13(20-21)10-5-7-22(8-6-10)26(24,25)12-4-2-3-11(9-12)15(16,17)18/h2-4,9-10H,5-8H2,1H3,(H-,19,20,23,24,25)
InChIKeyUJENQFLTTFIRFB-UHFFFAOYSA-N
XLogP1.91
TPSA94.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.39
LogP ≤ 51.91
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 137299442?
The IUPAC name of CID 137299442 (CID 137299442) is not available.
What is the SMILES notation for CID 137299442?
The canonical SMILES for CID 137299442 is Cn1nc(C2CCN([S+](=O)([O-])c3cccc(C(F)(F)F)c3)CC2)[nH]c1=O.
What is the InChIKey of CID 137299442?
The InChIKey is UJENQFLTTFIRFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N4O3S/c1-21-14(23)19-13(20-21)10-5-7-22(8-6-10)26(24,25)12-4-2-3-11(9-12)15(16,17)18/h2-4,9-10H,5-8H2,1H3,(H-,19,20,23,24,25).
What are the key properties of CID 137299442?
CID 137299442 has a molecular weight of 390.39 g/mol, XLogP of 1.91, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 137299442 is sourced from PubChem (CID 137299442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).