(2-chloro-4-fluorophenyl)-[4-[2-methoxy-5-(oxetan-3-ylsulfonyl)phenyl]piperazin-1-yl]methanone

C21H22ClFN2O5S — CID 170743943

IUPAC(2-chloro-4-fluorophenyl)-[4-[2-methoxy-5-(oxetan-3-ylsulfonyl)phenyl]piperazin-1-yl]methanone
SMILESCOc1ccc(S(=O)(=O)C2COC2)cc1N1CCN(C(=O)c2ccc(F)cc2Cl)CC1
InChIInChI=1S/C21H22ClFN2O5S/c1-29-20-5-3-15(31(27,28)16-12-30-13-16)11-19(20)24-6-8-25(9-7-24)21(26)17-4-2-14(23)10-18(17)22/h2-5,10-11,16H,6-9,12-13H2,1H3
InChIKeyTZLHTLXVJHXABX-UHFFFAOYSA-N
MW468.93 g/mol
LogP2.62
Rot. Bonds5

About (2-chloro-4-fluorophenyl)-[4-[2-methoxy-5-(oxetan-3-ylsulfonyl)phenyl]piperazin-1-yl]methanone

(2-chloro-4-fluorophenyl)-[4-[2-methoxy-5-(oxetan-3-ylsulfonyl)phenyl]piperazin-1-yl]methanone (PubChem CID 170743943) has the molecular formula C21H22ClFN2O5S and a molecular weight of 468.93 g/mol. Its IUPAC name is (2-chloro-4-fluorophenyl)-[4-[2-methoxy-5-(oxetan-3-ylsulfonyl)phenyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2-chloro-4-fluorophenyl)-[4-[2-methoxy-5-(oxetan-3-ylsulfonyl)phenyl]piperazin-1-yl]methanone
PubChem CID170743943
Molecular FormulaC21H22ClFN2O5S
Molecular Weight468.93 g/mol
Exact Mass468.09
IUPAC Name(2-chloro-4-fluorophenyl)-[4-[2-methoxy-5-(oxetan-3-ylsulfonyl)phenyl]piperazin-1-yl]methanone
SMILESCOc1ccc(S(=O)(=O)C2COC2)cc1N1CCN(C(=O)c2ccc(F)cc2Cl)CC1
InChIInChI=1S/C21H22ClFN2O5S/c1-29-20-5-3-15(31(27,28)16-12-30-13-16)11-19(20)24-6-8-25(9-7-24)21(26)17-4-2-14(23)10-18(17)22/h2-5,10-11,16H,6-9,12-13H2,1H3
InChIKeyTZLHTLXVJHXABX-UHFFFAOYSA-N
XLogP2.62
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.93
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-fluorophenyl)-[4-[2-methoxy-5-(oxetan-3-ylsulfonyl)phenyl]piperazin-1-yl]methanone?
The IUPAC name of (2-chloro-4-fluorophenyl)-[4-[2-methoxy-5-(oxetan-3-ylsulfonyl)phenyl]piperazin-1-yl]methanone (CID 170743943) is (2-chloro-4-fluorophenyl)-[4-[2-methoxy-5-(oxetan-3-ylsulfonyl)phenyl]piperazin-1-yl]methanone.
What is the SMILES notation for (2-chloro-4-fluorophenyl)-[4-[2-methoxy-5-(oxetan-3-ylsulfonyl)phenyl]piperazin-1-yl]methanone?
The canonical SMILES for (2-chloro-4-fluorophenyl)-[4-[2-methoxy-5-(oxetan-3-ylsulfonyl)phenyl]piperazin-1-yl]methanone is COc1ccc(S(=O)(=O)C2COC2)cc1N1CCN(C(=O)c2ccc(F)cc2Cl)CC1.
What is the InChIKey of (2-chloro-4-fluorophenyl)-[4-[2-methoxy-5-(oxetan-3-ylsulfonyl)phenyl]piperazin-1-yl]methanone?
The InChIKey is TZLHTLXVJHXABX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClFN2O5S/c1-29-20-5-3-15(31(27,28)16-12-30-13-16)11-19(20)24-6-8-25(9-7-24)21(26)17-4-2-14(23)10-18(17)22/h2-5,10-11,16H,6-9,12-13H2,1H3.
What are the key properties of (2-chloro-4-fluorophenyl)-[4-[2-methoxy-5-(oxetan-3-ylsulfonyl)phenyl]piperazin-1-yl]methanone?
(2-chloro-4-fluorophenyl)-[4-[2-methoxy-5-(oxetan-3-ylsulfonyl)phenyl]piperazin-1-yl]methanone has a molecular weight of 468.93 g/mol, XLogP of 2.62, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-fluorophenyl)-[4-[2-methoxy-5-(oxetan-3-ylsulfonyl)phenyl]piperazin-1-yl]methanone is sourced from PubChem (CID 170743943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).