[(3S)-1-(4-bromophenyl)sulfonylpiperidin-3-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone

C22H25BrClN3O3S — CID 2234205

IUPAC[(3S)-1-(4-bromophenyl)sulfonylpiperidin-3-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone
SMILESO=C([C@H]1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C22H25BrClN3O3S/c23-18-6-8-21(9-7-18)31(29,30)27-10-2-3-17(16-27)22(28)26-13-11-25(12-14-26)20-5-1-4-19(24)15-20/h1,4-9,15,17H,2-3,10-14,16H2/t17-/m0/s1
InChIKeyUZNQIAFLRUMVDC-KRWDZBQOSA-N
MW526.88 g/mol
LogP3.85
Rot. Bonds4

About [(3S)-1-(4-bromophenyl)sulfonylpiperidin-3-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone

[(3S)-1-(4-bromophenyl)sulfonylpiperidin-3-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone (PubChem CID 2234205) has the molecular formula C22H25BrClN3O3S and a molecular weight of 526.88 g/mol. Its IUPAC name is [(3S)-1-(4-bromophenyl)sulfonylpiperidin-3-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[(3S)-1-(4-bromophenyl)sulfonylpiperidin-3-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone
PubChem CID2234205
Molecular FormulaC22H25BrClN3O3S
Molecular Weight526.88 g/mol
Exact Mass525.05
IUPAC Name[(3S)-1-(4-bromophenyl)sulfonylpiperidin-3-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone
SMILESO=C([C@H]1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C22H25BrClN3O3S/c23-18-6-8-21(9-7-18)31(29,30)27-10-2-3-17(16-27)22(28)26-13-11-25(12-14-26)20-5-1-4-19(24)15-20/h1,4-9,15,17H,2-3,10-14,16H2/t17-/m0/s1
InChIKeyUZNQIAFLRUMVDC-KRWDZBQOSA-N
XLogP3.85
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.88
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(3S)-1-(4-bromophenyl)sulfonylpiperidin-3-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone with MolForge

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Related Compounds

[4-(3-chlorophenyl)piperazin-1-yl]-[1-(4-fluorophenyl)sulfonylpiperidin-3-yl]methanone
CID 2967478
[4-(3-chlorophenyl)piperazin-1-yl]-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]methanone
CID 43889761
[4-(3-chlorophenyl)piperazin-1-yl]-[(3R)-1-methylsulfonylpiperidin-3-yl]methanone
CID 7029150
azepan-1-yl-[(3R)-1-(4-bromophenyl)sulfonylpiperidin-3-yl]methanone
CID 41302489
[4-(3-chlorophenyl)piperazin-1-yl]-(1-thiophen-2-ylsulfonylpiperidin-3-yl)methanone
CID 15989414
azepan-1-yl-[(3R)-1-(4-chlorophenyl)sulfonylpiperidin-3-yl]methanone
CID 1090468
[4-(benzenesulfonyl)piperazin-1-yl]-[(3R)-1-(4-chlorophenyl)sulfonylpiperidin-3-yl]methanone
CID 100675172
[4-(3-chlorophenyl)piperazin-1-yl]-[(3S)-1-methylpiperidin-3-yl]methanone
CID 96588891
[4-(3-chlorophenyl)piperazin-1-yl]-cyclohexylmethanone
CID 798144
[(3S)-1-(benzenesulfonyl)piperidin-3-yl]-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methanone
CID 27151971
[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[(3S)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]methanone
CID 2210340
[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-(1-methylsulfonylpiperidin-3-yl)methanone
CID 55555673

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-(4-bromophenyl)sulfonylpiperidin-3-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone?
The IUPAC name of [(3S)-1-(4-bromophenyl)sulfonylpiperidin-3-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone (CID 2234205) is [(3S)-1-(4-bromophenyl)sulfonylpiperidin-3-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [(3S)-1-(4-bromophenyl)sulfonylpiperidin-3-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone?
The canonical SMILES for [(3S)-1-(4-bromophenyl)sulfonylpiperidin-3-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone is O=C([C@H]1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1)N1CCN(c2cccc(Cl)c2)CC1.
What is the InChIKey of [(3S)-1-(4-bromophenyl)sulfonylpiperidin-3-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone?
The InChIKey is UZNQIAFLRUMVDC-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H25BrClN3O3S/c23-18-6-8-21(9-7-18)31(29,30)27-10-2-3-17(16-27)22(28)26-13-11-25(12-14-26)20-5-1-4-19(24)15-20/h1,4-9,15,17H,2-3,10-14,16H2/t17-/m0/s1.
What are the key properties of [(3S)-1-(4-bromophenyl)sulfonylpiperidin-3-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone?
[(3S)-1-(4-bromophenyl)sulfonylpiperidin-3-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone has a molecular weight of 526.88 g/mol, XLogP of 3.85, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-(4-bromophenyl)sulfonylpiperidin-3-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 2234205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).