CID 134802898

C22H23FN2O3S2 — CID 134802898

IUPAC—
SMILESCOc1ccc(F)cc1-c1ccc(CN2CCC(N[S+](=O)([O-])c3cccs3)C2)cc1
InChIInChI=1S/C22H23FN2O3S2/c1-28-21-9-8-18(23)13-20(21)17-6-4-16(5-7-17)14-25-11-10-19(15-25)24-30(26,27)22-3-2-12-29-22/h2-9,12-13,19H,10-11,14-15H2,1H3,(H-,24,26,27)
InChIKeyIJRBYCBMZJEYEQ-UHFFFAOYSA-N
MW446.57 g/mol
LogP4.33
Rot. Bonds7

About CID 134802898

CID 134802898 (PubChem CID 134802898) has the molecular formula C22H23FN2O3S2 and a molecular weight of 446.57 g/mol.

Molecular Properties

Compound NameCID 134802898
PubChem CID134802898
Molecular FormulaC22H23FN2O3S2
Molecular Weight446.57 g/mol
Exact Mass446.11
IUPAC Name—
SMILESCOc1ccc(F)cc1-c1ccc(CN2CCC(N[S+](=O)([O-])c3cccs3)C2)cc1
InChIInChI=1S/C22H23FN2O3S2/c1-28-21-9-8-18(23)13-20(21)17-6-4-16(5-7-17)14-25-11-10-19(15-25)24-30(26,27)22-3-2-12-29-22/h2-9,12-13,19H,10-11,14-15H2,1H3,(H-,24,26,27)
InChIKeyIJRBYCBMZJEYEQ-UHFFFAOYSA-N
XLogP4.33
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.57
LogP ≤ 54.33
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 134802898?
The IUPAC name of CID 134802898 (CID 134802898) is not available.
What is the SMILES notation for CID 134802898?
The canonical SMILES for CID 134802898 is COc1ccc(F)cc1-c1ccc(CN2CCC(N[S+](=O)([O-])c3cccs3)C2)cc1.
What is the InChIKey of CID 134802898?
The InChIKey is IJRBYCBMZJEYEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN2O3S2/c1-28-21-9-8-18(23)13-20(21)17-6-4-16(5-7-17)14-25-11-10-19(15-25)24-30(26,27)22-3-2-12-29-22/h2-9,12-13,19H,10-11,14-15H2,1H3,(H-,24,26,27).
What are the key properties of CID 134802898?
CID 134802898 has a molecular weight of 446.57 g/mol, XLogP of 4.33, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134802898 is sourced from PubChem (CID 134802898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).