[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-(2-propan-2-ylsulfonylphenyl)methanone

C21H22ClFN2O4S — CID 55778718

IUPAC[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-(2-propan-2-ylsulfonylphenyl)methanone
SMILESCC(C)S(=O)(=O)c1ccccc1C(=O)N1CCN(C(=O)c2cc(Cl)ccc2F)CC1
InChIInChI=1S/C21H22ClFN2O4S/c1-14(2)30(28,29)19-6-4-3-5-16(19)20(26)24-9-11-25(12-10-24)21(27)17-13-15(22)7-8-18(17)23/h3-8,13-14H,9-12H2,1-2H3
InChIKeyUYBMSKLGNASPHA-UHFFFAOYSA-N
MW452.94 g/mol
LogP3.26
Rot. Bonds4

About [4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-(2-propan-2-ylsulfonylphenyl)methanone

[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-(2-propan-2-ylsulfonylphenyl)methanone (PubChem CID 55778718) has the molecular formula C21H22ClFN2O4S and a molecular weight of 452.94 g/mol. Its IUPAC name is [4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-(2-propan-2-ylsulfonylphenyl)methanone.

Molecular Properties

Compound Name[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-(2-propan-2-ylsulfonylphenyl)methanone
PubChem CID55778718
Molecular FormulaC21H22ClFN2O4S
Molecular Weight452.94 g/mol
Exact Mass452.10
IUPAC Name[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-(2-propan-2-ylsulfonylphenyl)methanone
SMILESCC(C)S(=O)(=O)c1ccccc1C(=O)N1CCN(C(=O)c2cc(Cl)ccc2F)CC1
InChIInChI=1S/C21H22ClFN2O4S/c1-14(2)30(28,29)19-6-4-3-5-16(19)20(26)24-9-11-25(12-10-24)21(27)17-13-15(22)7-8-18(17)23/h3-8,13-14H,9-12H2,1-2H3
InChIKeyUYBMSKLGNASPHA-UHFFFAOYSA-N
XLogP3.26
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.94
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(5-chloro-2-fluorobenzoyl)-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone
CID 78850151
piperazin-1-yl-(2-propan-2-ylsulfonylphenyl)methanone;hydrochloride
CID 119403179
(5-chloro-2-fluorophenyl)-(4-methylsulfonylpiperazin-1-yl)methanone
CID 47136662
[4-(2,5-dichlorobenzoyl)piperazin-1-yl]-(2-fluorophenyl)methanone
CID 108533710
(5-chloro-2-fluorophenyl)-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]methanone
CID 95351618
[4-(5-chloro-2-fluorobenzoyl)-1,4-diazepan-1-yl]-phenylmethanone
CID 36615888
(5-chloro-2-fluorophenyl)-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]methanone
CID 27757766
azepan-1-yl-(5-chloro-2-fluorophenyl)methanone
CID 60675642
(5-chloro-2-fluorophenyl)-(4-ethylpiperazin-1-yl)methanone
CID 60675583
[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-(2-propan-2-ylsulfonylphenyl)methanone
CID 34742958
[4-(2,5-difluorobenzoyl)piperazin-1-yl]-(2-fluorophenyl)methanone
CID 33466238
(5-chloro-2-fluorophenyl)-piperazin-1-ylmethanone
CID 16769233

Frequently Asked Questions

What is the IUPAC name of [4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-(2-propan-2-ylsulfonylphenyl)methanone?
The IUPAC name of [4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-(2-propan-2-ylsulfonylphenyl)methanone (CID 55778718) is [4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-(2-propan-2-ylsulfonylphenyl)methanone.
What is the SMILES notation for [4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-(2-propan-2-ylsulfonylphenyl)methanone?
The canonical SMILES for [4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-(2-propan-2-ylsulfonylphenyl)methanone is CC(C)S(=O)(=O)c1ccccc1C(=O)N1CCN(C(=O)c2cc(Cl)ccc2F)CC1.
What is the InChIKey of [4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-(2-propan-2-ylsulfonylphenyl)methanone?
The InChIKey is UYBMSKLGNASPHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClFN2O4S/c1-14(2)30(28,29)19-6-4-3-5-16(19)20(26)24-9-11-25(12-10-24)21(27)17-13-15(22)7-8-18(17)23/h3-8,13-14H,9-12H2,1-2H3.
What are the key properties of [4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-(2-propan-2-ylsulfonylphenyl)methanone?
[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-(2-propan-2-ylsulfonylphenyl)methanone has a molecular weight of 452.94 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-(2-propan-2-ylsulfonylphenyl)methanone is sourced from PubChem (CID 55778718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).