(2-chloro-4-fluorophenyl)-[4-[5-(cyclobutylmethylsulfonyl)-2-methoxyphenyl]piperazin-1-yl]methanone

C23H26ClFN2O4S — CID 170744023

IUPAC(2-chloro-4-fluorophenyl)-[4-[5-(cyclobutylmethylsulfonyl)-2-methoxyphenyl]piperazin-1-yl]methanone
SMILESCOc1ccc(S(=O)(=O)CC2CCC2)cc1N1CCN(C(=O)c2ccc(F)cc2Cl)CC1
InChIInChI=1S/C23H26ClFN2O4S/c1-31-22-8-6-18(32(29,30)15-16-3-2-4-16)14-21(22)26-9-11-27(12-10-26)23(28)19-7-5-17(25)13-20(19)24/h5-8,13-14,16H,2-4,9-12,15H2,1H3
InChIKeyVFDOMNXMZYQJDU-UHFFFAOYSA-N
MW480.99 g/mol
LogP4.02
Rot. Bonds6

About (2-chloro-4-fluorophenyl)-[4-[5-(cyclobutylmethylsulfonyl)-2-methoxyphenyl]piperazin-1-yl]methanone

(2-chloro-4-fluorophenyl)-[4-[5-(cyclobutylmethylsulfonyl)-2-methoxyphenyl]piperazin-1-yl]methanone (PubChem CID 170744023) has the molecular formula C23H26ClFN2O4S and a molecular weight of 480.99 g/mol. Its IUPAC name is (2-chloro-4-fluorophenyl)-[4-[5-(cyclobutylmethylsulfonyl)-2-methoxyphenyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2-chloro-4-fluorophenyl)-[4-[5-(cyclobutylmethylsulfonyl)-2-methoxyphenyl]piperazin-1-yl]methanone
PubChem CID170744023
Molecular FormulaC23H26ClFN2O4S
Molecular Weight480.99 g/mol
Exact Mass480.13
IUPAC Name(2-chloro-4-fluorophenyl)-[4-[5-(cyclobutylmethylsulfonyl)-2-methoxyphenyl]piperazin-1-yl]methanone
SMILESCOc1ccc(S(=O)(=O)CC2CCC2)cc1N1CCN(C(=O)c2ccc(F)cc2Cl)CC1
InChIInChI=1S/C23H26ClFN2O4S/c1-31-22-8-6-18(32(29,30)15-16-3-2-4-16)14-21(22)26-9-11-27(12-10-26)23(28)19-7-5-17(25)13-20(19)24/h5-8,13-14,16H,2-4,9-12,15H2,1H3
InChIKeyVFDOMNXMZYQJDU-UHFFFAOYSA-N
XLogP4.02
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.99
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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-(2-methoxy-5-sulfanylphenyl)piperazin-1-yl]methanone
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(2-chloro-4-fluorophenyl)-[8-[5-(3-hydroxypyrrolidin-1-yl)sulfonyl-2-methoxyphenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methanone
CID 170743906
[4-fluoro-2-(trifluoromethyl)phenyl]-[4-[2-methoxy-5-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]piperazin-1-yl]methanone
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CID 46088519
3-[4-(2-chloro-5-fluorobenzoyl)piperazin-1-yl]-4-methoxy-N-(3-morpholin-4-ylpropyl)benzenesulfonamide
CID 46088739
(2-chloro-4-fluorophenyl)-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]methanone
CID 73168116
(2-chloro-4-fluorophenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 55173736
[2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-(2-chloro-4-fluorophenyl)methanone
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(2-chlorophenyl)-[4-(2-methoxy-5-methylphenyl)piperazin-1-yl]methanone
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Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-fluorophenyl)-[4-[5-(cyclobutylmethylsulfonyl)-2-methoxyphenyl]piperazin-1-yl]methanone?
The IUPAC name of (2-chloro-4-fluorophenyl)-[4-[5-(cyclobutylmethylsulfonyl)-2-methoxyphenyl]piperazin-1-yl]methanone (CID 170744023) is (2-chloro-4-fluorophenyl)-[4-[5-(cyclobutylmethylsulfonyl)-2-methoxyphenyl]piperazin-1-yl]methanone.
What is the SMILES notation for (2-chloro-4-fluorophenyl)-[4-[5-(cyclobutylmethylsulfonyl)-2-methoxyphenyl]piperazin-1-yl]methanone?
The canonical SMILES for (2-chloro-4-fluorophenyl)-[4-[5-(cyclobutylmethylsulfonyl)-2-methoxyphenyl]piperazin-1-yl]methanone is COc1ccc(S(=O)(=O)CC2CCC2)cc1N1CCN(C(=O)c2ccc(F)cc2Cl)CC1.
What is the InChIKey of (2-chloro-4-fluorophenyl)-[4-[5-(cyclobutylmethylsulfonyl)-2-methoxyphenyl]piperazin-1-yl]methanone?
The InChIKey is VFDOMNXMZYQJDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClFN2O4S/c1-31-22-8-6-18(32(29,30)15-16-3-2-4-16)14-21(22)26-9-11-27(12-10-26)23(28)19-7-5-17(25)13-20(19)24/h5-8,13-14,16H,2-4,9-12,15H2,1H3.
What are the key properties of (2-chloro-4-fluorophenyl)-[4-[5-(cyclobutylmethylsulfonyl)-2-methoxyphenyl]piperazin-1-yl]methanone?
(2-chloro-4-fluorophenyl)-[4-[5-(cyclobutylmethylsulfonyl)-2-methoxyphenyl]piperazin-1-yl]methanone has a molecular weight of 480.99 g/mol, XLogP of 4.02, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-fluorophenyl)-[4-[5-(cyclobutylmethylsulfonyl)-2-methoxyphenyl]piperazin-1-yl]methanone is sourced from PubChem (CID 170744023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).