CID 134794626

C20H22F3N3O3S — CID 134794626

IUPAC—
SMILESO=[S+]1([O-])NCC2(CCCN(Cc3ccc(OC(F)(F)F)cc3)C2)Nc2ccccc21
InChIInChI=1S/C20H22F3N3O3S/c21-20(22,23)29-16-8-6-15(7-9-16)12-26-11-3-10-19(14-26)13-24-30(27,28)18-5-2-1-4-17(18)25-19/h1-2,4-9,25H,3,10-14H2,(H-,24,27,28)
InChIKeyQOWCAKPXWQXKGW-UHFFFAOYSA-N
MW441.48 g/mol
LogP3.54
Rot. Bonds3

About CID 134794626

CID 134794626 (PubChem CID 134794626) has the molecular formula C20H22F3N3O3S and a molecular weight of 441.48 g/mol.

Molecular Properties

Compound NameCID 134794626
PubChem CID134794626
Molecular FormulaC20H22F3N3O3S
Molecular Weight441.48 g/mol
Exact Mass441.13
IUPAC Name—
SMILESO=[S+]1([O-])NCC2(CCCN(Cc3ccc(OC(F)(F)F)cc3)C2)Nc2ccccc21
InChIInChI=1S/C20H22F3N3O3S/c21-20(22,23)29-16-8-6-15(7-9-16)12-26-11-3-10-19(14-26)13-24-30(27,28)18-5-2-1-4-17(18)25-19/h1-2,4-9,25H,3,10-14H2,(H-,24,27,28)
InChIKeyQOWCAKPXWQXKGW-UHFFFAOYSA-N
XLogP3.54
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.48
LogP ≤ 53.54
H-Bond Donors ≤ 52
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

2,3,4,5-Tetrafluoro-6-[(4-methoxyphenyl)methylamino]benzenesulfonamide
CID 127047878
4-Methoxy-N-{3-[4-(m-trifluoromethylphenyl)-piperazin-1-yl]-propyl}-benzenesulfonamide
CID 42635027
4-Methoxy-N-{3-[4-(p-trifluoromethylphenyl)-piperazin-1-yl]-propyl}-benzenesulfonamide
CID 42635028
4-Methoxy-N-{3-[4-(m-trifluoromethylphenyl)-piperazin-1-yl]-1-methyl-propyl}-benzenesulfonamide
CID 42635388
N-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 122188424
CID 134794389
CID 134794389
CID 134794919
CID 134794919
CID 134795018
CID 134795018
N-[3-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)propyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 122188524
5-ethyl-N-(2-(4-(2-fluorophenyl)piperazin-1-yl)ethyl)-2-methoxybenzenesulfonamide
CID 42268242
CID 134792696
CID 134792696
CID 134793413
CID 134793413

Frequently Asked Questions

What is the IUPAC name of CID 134794626?
The IUPAC name of CID 134794626 (CID 134794626) is not available.
What is the SMILES notation for CID 134794626?
The canonical SMILES for CID 134794626 is O=[S+]1([O-])NCC2(CCCN(Cc3ccc(OC(F)(F)F)cc3)C2)Nc2ccccc21.
What is the InChIKey of CID 134794626?
The InChIKey is QOWCAKPXWQXKGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N3O3S/c21-20(22,23)29-16-8-6-15(7-9-16)12-26-11-3-10-19(14-26)13-24-30(27,28)18-5-2-1-4-17(18)25-19/h1-2,4-9,25H,3,10-14H2,(H-,24,27,28).
What are the key properties of CID 134794626?
CID 134794626 has a molecular weight of 441.48 g/mol, XLogP of 3.54, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134794626 is sourced from PubChem (CID 134794626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).