CID 134789181

C18H18FN3O4S — CID 134789181

IUPAC—
SMILESO=C(Cc1ccc(F)cc1)N1CCC2(CN[S+](=O)([O-])c3cccnc3O2)C1
InChIInChI=1S/C18H18FN3O4S/c19-14-5-3-13(4-6-14)10-16(23)22-9-7-18(12-22)11-21-27(24,25)15-2-1-8-20-17(15)26-18/h1-6,8H,7,9-12H2,(H-,21,24,25)
InChIKeyWQYWNMMUIDCNGW-UHFFFAOYSA-N
MW391.42 g/mol
LogP1.32
Rot. Bonds2

About CID 134789181

CID 134789181 (PubChem CID 134789181) has the molecular formula C18H18FN3O4S and a molecular weight of 391.42 g/mol.

Molecular Properties

Compound NameCID 134789181
PubChem CID134789181
Molecular FormulaC18H18FN3O4S
Molecular Weight391.42 g/mol
Exact Mass391.10
IUPAC Name—
SMILESO=C(Cc1ccc(F)cc1)N1CCC2(CN[S+](=O)([O-])c3cccnc3O2)C1
InChIInChI=1S/C18H18FN3O4S/c19-14-5-3-13(4-6-14)10-16(23)22-9-7-18(12-22)11-21-27(24,25)15-2-1-8-20-17(15)26-18/h1-6,8H,7,9-12H2,(H-,21,24,25)
InChIKeyWQYWNMMUIDCNGW-UHFFFAOYSA-N
XLogP1.32
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.42
LogP ≤ 51.32
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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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 134789181?
The IUPAC name of CID 134789181 (CID 134789181) is not available.
What is the SMILES notation for CID 134789181?
The canonical SMILES for CID 134789181 is O=C(Cc1ccc(F)cc1)N1CCC2(CN[S+](=O)([O-])c3cccnc3O2)C1.
What is the InChIKey of CID 134789181?
The InChIKey is WQYWNMMUIDCNGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN3O4S/c19-14-5-3-13(4-6-14)10-16(23)22-9-7-18(12-22)11-21-27(24,25)15-2-1-8-20-17(15)26-18/h1-6,8H,7,9-12H2,(H-,21,24,25).
What are the key properties of CID 134789181?
CID 134789181 has a molecular weight of 391.42 g/mol, XLogP of 1.32, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134789181 is sourced from PubChem (CID 134789181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).