CID 134788285

C18H18FN3O4S — CID 134788285

IUPAC—
SMILESO=C(c1ccc(F)cc1)N1CCC2(CC1)CN[S+](=O)([O-])c1cccnc1O2
InChIInChI=1S/C18H18FN3O4S/c19-14-5-3-13(4-6-14)17(23)22-10-7-18(8-11-22)12-21-27(24,25)15-2-1-9-20-16(15)26-18/h1-6,9H,7-8,10-12H2,(H-,21,24,25)
InChIKeyXYVUMQRCYIJQPK-UHFFFAOYSA-N
MW391.42 g/mol
LogP1.78
Rot. Bonds1

About CID 134788285

CID 134788285 (PubChem CID 134788285) has the molecular formula C18H18FN3O4S and a molecular weight of 391.42 g/mol.

Molecular Properties

Compound NameCID 134788285
PubChem CID134788285
Molecular FormulaC18H18FN3O4S
Molecular Weight391.42 g/mol
Exact Mass391.10
IUPAC Name—
SMILESO=C(c1ccc(F)cc1)N1CCC2(CC1)CN[S+](=O)([O-])c1cccnc1O2
InChIInChI=1S/C18H18FN3O4S/c19-14-5-3-13(4-6-14)17(23)22-10-7-18(8-11-22)12-21-27(24,25)15-2-1-9-20-16(15)26-18/h1-6,9H,7-8,10-12H2,(H-,21,24,25)
InChIKeyXYVUMQRCYIJQPK-UHFFFAOYSA-N
XLogP1.78
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.42
LogP ≤ 51.78
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 134788285?
The IUPAC name of CID 134788285 (CID 134788285) is not available.
What is the SMILES notation for CID 134788285?
The canonical SMILES for CID 134788285 is O=C(c1ccc(F)cc1)N1CCC2(CC1)CN[S+](=O)([O-])c1cccnc1O2.
What is the InChIKey of CID 134788285?
The InChIKey is XYVUMQRCYIJQPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN3O4S/c19-14-5-3-13(4-6-14)17(23)22-10-7-18(8-11-22)12-21-27(24,25)15-2-1-9-20-16(15)26-18/h1-6,9H,7-8,10-12H2,(H-,21,24,25).
What are the key properties of CID 134788285?
CID 134788285 has a molecular weight of 391.42 g/mol, XLogP of 1.78, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134788285 is sourced from PubChem (CID 134788285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).