CID 134786375

C22H21FN2O4S — CID 134786375

IUPAC—
SMILESO=[S+]1([O-])c2cnccc2O[C@@H](COCc2ccccc2)CN1Cc1cccc(F)c1
InChIInChI=1S/C22H21FN2O4S/c23-19-8-4-7-18(11-19)13-25-14-20(16-28-15-17-5-2-1-3-6-17)29-21-9-10-24-12-22(21)30(25,26)27/h1-12,20H,13-16H2/t20-/m1/s1
InChIKeyNCKYCBIHQKFQCM-HXUWFJFHSA-N
MW428.49 g/mol
LogP3.60
Rot. Bonds6

About CID 134786375

CID 134786375 (PubChem CID 134786375) has the molecular formula C22H21FN2O4S and a molecular weight of 428.49 g/mol.

Molecular Properties

Compound NameCID 134786375
PubChem CID134786375
Molecular FormulaC22H21FN2O4S
Molecular Weight428.49 g/mol
Exact Mass428.12
IUPAC Name—
SMILESO=[S+]1([O-])c2cnccc2O[C@@H](COCc2ccccc2)CN1Cc1cccc(F)c1
InChIInChI=1S/C22H21FN2O4S/c23-19-8-4-7-18(11-19)13-25-14-20(16-28-15-17-5-2-1-3-6-17)29-21-9-10-24-12-22(21)30(25,26)27/h1-12,20H,13-16H2/t20-/m1/s1
InChIKeyNCKYCBIHQKFQCM-HXUWFJFHSA-N
XLogP3.60
TPSA74.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 53.60
H-Bond Donors ≤ 50
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 134786375?
The IUPAC name of CID 134786375 (CID 134786375) is not available.
What is the SMILES notation for CID 134786375?
The canonical SMILES for CID 134786375 is O=[S+]1([O-])c2cnccc2O[C@@H](COCc2ccccc2)CN1Cc1cccc(F)c1.
What is the InChIKey of CID 134786375?
The InChIKey is NCKYCBIHQKFQCM-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H21FN2O4S/c23-19-8-4-7-18(11-19)13-25-14-20(16-28-15-17-5-2-1-3-6-17)29-21-9-10-24-12-22(21)30(25,26)27/h1-12,20H,13-16H2/t20-/m1/s1.
What are the key properties of CID 134786375?
CID 134786375 has a molecular weight of 428.49 g/mol, XLogP of 3.60, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134786375 is sourced from PubChem (CID 134786375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).