CID 134792696

C20H22F3N3O3S — CID 134792696

IUPAC—
SMILESO=[S+]1([O-])NC2(CCCN(Cc3ccc(OC(F)(F)F)cc3)C2)CNc2ccccc21
InChIInChI=1S/C20H22F3N3O3S/c21-20(22,23)29-16-8-6-15(7-9-16)12-26-11-3-10-19(14-26)13-24-17-4-1-2-5-18(17)30(27,28)25-19/h1-2,4-9,24H,3,10-14H2,(H-,25,27,28)
InChIKeyCFGKIWAJGYHGKX-UHFFFAOYSA-N
MW441.48 g/mol
LogP3.54
Rot. Bonds3

About CID 134792696

CID 134792696 (PubChem CID 134792696) has the molecular formula C20H22F3N3O3S and a molecular weight of 441.48 g/mol.

Molecular Properties

Compound NameCID 134792696
PubChem CID134792696
Molecular FormulaC20H22F3N3O3S
Molecular Weight441.48 g/mol
Exact Mass441.13
IUPAC Name—
SMILESO=[S+]1([O-])NC2(CCCN(Cc3ccc(OC(F)(F)F)cc3)C2)CNc2ccccc21
InChIInChI=1S/C20H22F3N3O3S/c21-20(22,23)29-16-8-6-15(7-9-16)12-26-11-3-10-19(14-26)13-24-17-4-1-2-5-18(17)30(27,28)25-19/h1-2,4-9,24H,3,10-14H2,(H-,25,27,28)
InChIKeyCFGKIWAJGYHGKX-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
CID 134794626
CID 134794626
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 134793413
CID 134793413

Frequently Asked Questions

What is the IUPAC name of CID 134792696?
The IUPAC name of CID 134792696 (CID 134792696) is not available.
What is the SMILES notation for CID 134792696?
The canonical SMILES for CID 134792696 is O=[S+]1([O-])NC2(CCCN(Cc3ccc(OC(F)(F)F)cc3)C2)CNc2ccccc21.
What is the InChIKey of CID 134792696?
The InChIKey is CFGKIWAJGYHGKX-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)13-24-17-4-1-2-5-18(17)30(27,28)25-19/h1-2,4-9,24H,3,10-14H2,(H-,25,27,28).
What are the key properties of CID 134792696?
CID 134792696 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 134792696 is sourced from PubChem (CID 134792696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).