CID 134799421

C21H24ClF3N2O2S — CID 134799421

IUPAC—
SMILESCc1ccc(-c2ccccc2CN2CCN([S+](=O)([O-])CCC(F)(F)F)CC2)cc1Cl
InChIInChI=1S/C21H24ClF3N2O2S/c1-16-6-7-17(14-20(16)22)19-5-3-2-4-18(19)15-26-9-11-27(12-10-26)30(28,29)13-8-21(23,24)25/h2-7,14H,8-13,15H2,1H3
InChIKeyLSBKJCATSHZFLM-UHFFFAOYSA-N
MW460.95 g/mol
LogP4.93
Rot. Bonds6

About CID 134799421

CID 134799421 (PubChem CID 134799421) has the molecular formula C21H24ClF3N2O2S and a molecular weight of 460.95 g/mol.

Molecular Properties

Compound NameCID 134799421
PubChem CID134799421
Molecular FormulaC21H24ClF3N2O2S
Molecular Weight460.95 g/mol
Exact Mass460.12
IUPAC Name—
SMILESCc1ccc(-c2ccccc2CN2CCN([S+](=O)([O-])CCC(F)(F)F)CC2)cc1Cl
InChIInChI=1S/C21H24ClF3N2O2S/c1-16-6-7-17(14-20(16)22)19-5-3-2-4-18(19)15-26-9-11-27(12-10-26)30(28,29)13-8-21(23,24)25/h2-7,14H,8-13,15H2,1H3
InChIKeyLSBKJCATSHZFLM-UHFFFAOYSA-N
XLogP4.93
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.95
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Related Compounds

1-(Benzylsulfonyl)-4-(3-chlorobenzyl)piperazine
CID 9443406
1-Benzyl-4-[(3-chlorobenzyl)sulfonyl]piperazine
CID 17741018
1-(Benzylsulfonyl)-4-(2-chloro-4-fluorobenzyl)piperazine
CID 6465133
1-Benzylsulfonyl-4-[(2-chloro-6-fluorophenyl)methyl]piperazine
CID 9443410
CID 134797030
CID 134797030
CID 134800958
CID 134800958
CID 134798978
CID 134798978
CID 134799301
CID 134799301
CID 134799543
CID 134799543
1-[(4-Chlorophenyl)sulfonyl]-4-[2-(trifluoromethyl)benzyl]piperazine
CID 4420871
2-[(2-Chloro-6-fluorobenzyl)sulfonyl]-1,2,3,4-tetrahydroisoquinoline
CID 17741396
1-Benzyl-4-[(2-chloro-6-fluorobenzyl)sulfonyl]piperazine
CID 17741405

Frequently Asked Questions

What is the IUPAC name of CID 134799421?
The IUPAC name of CID 134799421 (CID 134799421) is not available.
What is the SMILES notation for CID 134799421?
The canonical SMILES for CID 134799421 is Cc1ccc(-c2ccccc2CN2CCN([S+](=O)([O-])CCC(F)(F)F)CC2)cc1Cl.
What is the InChIKey of CID 134799421?
The InChIKey is LSBKJCATSHZFLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClF3N2O2S/c1-16-6-7-17(14-20(16)22)19-5-3-2-4-18(19)15-26-9-11-27(12-10-26)30(28,29)13-8-21(23,24)25/h2-7,14H,8-13,15H2,1H3.
What are the key properties of CID 134799421?
CID 134799421 has a molecular weight of 460.95 g/mol, XLogP of 4.93, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134799421 is sourced from PubChem (CID 134799421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).