(2-chloro-4-fluorophenyl)-[4-(2-methoxy-5-sulfanylphenyl)piperazin-1-yl]methanone

C18H18ClFN2O2S — CID 171513519

IUPAC(2-chloro-4-fluorophenyl)-[4-(2-methoxy-5-sulfanylphenyl)piperazin-1-yl]methanone
SMILESCOc1ccc(S)cc1N1CCN(C(=O)c2ccc(F)cc2Cl)CC1
InChIInChI=1S/C18H18ClFN2O2S/c1-24-17-5-3-13(25)11-16(17)21-6-8-22(9-7-21)18(23)14-4-2-12(20)10-15(14)19/h2-5,10-11,25H,6-9H2,1H3
InChIKeyWJLCNBHWCILNTM-UHFFFAOYSA-N
MW380.87 g/mol
LogP3.74
Rot. Bonds3

About (2-chloro-4-fluorophenyl)-[4-(2-methoxy-5-sulfanylphenyl)piperazin-1-yl]methanone

(2-chloro-4-fluorophenyl)-[4-(2-methoxy-5-sulfanylphenyl)piperazin-1-yl]methanone (PubChem CID 171513519) has the molecular formula C18H18ClFN2O2S and a molecular weight of 380.87 g/mol. Its IUPAC name is (2-chloro-4-fluorophenyl)-[4-(2-methoxy-5-sulfanylphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2-chloro-4-fluorophenyl)-[4-(2-methoxy-5-sulfanylphenyl)piperazin-1-yl]methanone
PubChem CID171513519
Molecular FormulaC18H18ClFN2O2S
Molecular Weight380.87 g/mol
Exact Mass380.08
IUPAC Name(2-chloro-4-fluorophenyl)-[4-(2-methoxy-5-sulfanylphenyl)piperazin-1-yl]methanone
SMILESCOc1ccc(S)cc1N1CCN(C(=O)c2ccc(F)cc2Cl)CC1
InChIInChI=1S/C18H18ClFN2O2S/c1-24-17-5-3-13(25)11-16(17)21-6-8-22(9-7-21)18(23)14-4-2-12(20)10-15(14)19/h2-5,10-11,25H,6-9H2,1H3
InChIKeyWJLCNBHWCILNTM-UHFFFAOYSA-N
XLogP3.74
TPSA32.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.87
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2-chloro-4-fluorophenyl)-[4-[2-methoxy-5-(oxetan-3-ylsulfonyl)phenyl]piperazin-1-yl]methanone
CID 170743943
(2-chloro-4-fluorophenyl)-[4-[5-(cyclobutylmethylsulfonyl)-2-methoxyphenyl]piperazin-1-yl]methanone
CID 170744023
(2-chloro-4-fluorophenyl)-[4-(4-fluoro-5-methoxy-2-nitrophenyl)piperazin-1-yl]methanone
CID 133360595
(2-chlorophenyl)-[4-(2-methoxy-5-methylphenyl)piperazin-1-yl]methanone
CID 113077542
(2-chloro-4-fluorophenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 46797435
(2-bromo-4-fluorophenyl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 9033985
(2-chloro-4-fluorophenyl)-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 38209263
(2-chloro-4-fluorophenyl)-[4-[2-(methoxymethoxy)-3-methylphenyl]piperazin-1-yl]methanone
CID 171513490
[4-(2-methoxy-5-methylphenyl)piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone
CID 113077553
(2-chloro-4-fluorophenyl)-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]methanone
CID 133469270
[4-(2,5-dimethoxyphenyl)piperazin-1-yl]-(2-fluorophenyl)methanone
CID 113077801
(2S)-2-amino-1-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]propan-1-one
CID 119307814

Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-fluorophenyl)-[4-(2-methoxy-5-sulfanylphenyl)piperazin-1-yl]methanone?
The IUPAC name of (2-chloro-4-fluorophenyl)-[4-(2-methoxy-5-sulfanylphenyl)piperazin-1-yl]methanone (CID 171513519) is (2-chloro-4-fluorophenyl)-[4-(2-methoxy-5-sulfanylphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for (2-chloro-4-fluorophenyl)-[4-(2-methoxy-5-sulfanylphenyl)piperazin-1-yl]methanone?
The canonical SMILES for (2-chloro-4-fluorophenyl)-[4-(2-methoxy-5-sulfanylphenyl)piperazin-1-yl]methanone is COc1ccc(S)cc1N1CCN(C(=O)c2ccc(F)cc2Cl)CC1.
What is the InChIKey of (2-chloro-4-fluorophenyl)-[4-(2-methoxy-5-sulfanylphenyl)piperazin-1-yl]methanone?
The InChIKey is WJLCNBHWCILNTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClFN2O2S/c1-24-17-5-3-13(25)11-16(17)21-6-8-22(9-7-21)18(23)14-4-2-12(20)10-15(14)19/h2-5,10-11,25H,6-9H2,1H3.
What are the key properties of (2-chloro-4-fluorophenyl)-[4-(2-methoxy-5-sulfanylphenyl)piperazin-1-yl]methanone?
(2-chloro-4-fluorophenyl)-[4-(2-methoxy-5-sulfanylphenyl)piperazin-1-yl]methanone has a molecular weight of 380.87 g/mol, XLogP of 3.74, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-fluorophenyl)-[4-(2-methoxy-5-sulfanylphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 171513519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).