1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-2-[(2R)-2-methylpiperidin-1-yl]ethanone

C20H31N3O4S — CID 8623270

IUPAC1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-2-[(2R)-2-methylpiperidin-1-yl]ethanone
SMILESCCOc1ccc(S(=O)(=O)N2CCN(C(=O)CN3CCCC[C@H]3C)CC2)cc1
InChIInChI=1S/C20H31N3O4S/c1-3-27-18-7-9-19(10-8-18)28(25,26)23-14-12-21(13-15-23)20(24)16-22-11-5-4-6-17(22)2/h7-10,17H,3-6,11-16H2,1-2H3/t17-/m1/s1
InChIKeyCZTGRVCOKVGEFF-QGZVFWFLSA-N
MW409.55 g/mol
LogP1.79
Rot. Bonds6

About 1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-2-[(2R)-2-methylpiperidin-1-yl]ethanone

1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-2-[(2R)-2-methylpiperidin-1-yl]ethanone (PubChem CID 8623270) has the molecular formula C20H31N3O4S and a molecular weight of 409.55 g/mol. Its IUPAC name is 1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-2-[(2R)-2-methylpiperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-2-[(2R)-2-methylpiperidin-1-yl]ethanone
PubChem CID8623270
Molecular FormulaC20H31N3O4S
Molecular Weight409.55 g/mol
Exact Mass409.20
IUPAC Name1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-2-[(2R)-2-methylpiperidin-1-yl]ethanone
SMILESCCOc1ccc(S(=O)(=O)N2CCN(C(=O)CN3CCCC[C@H]3C)CC2)cc1
InChIInChI=1S/C20H31N3O4S/c1-3-27-18-7-9-19(10-8-18)28(25,26)23-14-12-21(13-15-23)20(24)16-22-11-5-4-6-17(22)2/h7-10,17H,3-6,11-16H2,1-2H3/t17-/m1/s1
InChIKeyCZTGRVCOKVGEFF-QGZVFWFLSA-N
XLogP1.79
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.55
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-(2-methylpiperidin-1-yl)ethanone
CID 17495380
1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 78780224
2-[(2R)-2-methylpiperidin-1-yl]-1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]ethanone
CID 8623032
cyclobutyl-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]methanone
CID 2664075
3-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-3-oxopropanenitrile
CID 108567475
1-[4-(4-ethoxyphenyl)sulfonyl-1,4-diazepan-1-yl]butan-1-one
CID 110796761
(2R)-1-(4-ethoxyphenyl)sulfonyl-2-methylpiperidine
CID 847002
2-[(2S)-2-ethylpiperidin-1-yl]-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 25490815
azepan-1-yl-[1-(4-ethoxyphenyl)sulfonylpiperidin-4-yl]methanone
CID 35062852
(4-ethoxyphenyl)-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]methanone
CID 9496560
1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-2-(4-fluorophenoxy)ethanone
CID 4822189
2-(4-ethoxyphenoxy)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 4820535

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-2-[(2R)-2-methylpiperidin-1-yl]ethanone?
The IUPAC name of 1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-2-[(2R)-2-methylpiperidin-1-yl]ethanone (CID 8623270) is 1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-2-[(2R)-2-methylpiperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-2-[(2R)-2-methylpiperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-2-[(2R)-2-methylpiperidin-1-yl]ethanone is CCOc1ccc(S(=O)(=O)N2CCN(C(=O)CN3CCCC[C@H]3C)CC2)cc1.
What is the InChIKey of 1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-2-[(2R)-2-methylpiperidin-1-yl]ethanone?
The InChIKey is CZTGRVCOKVGEFF-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H31N3O4S/c1-3-27-18-7-9-19(10-8-18)28(25,26)23-14-12-21(13-15-23)20(24)16-22-11-5-4-6-17(22)2/h7-10,17H,3-6,11-16H2,1-2H3/t17-/m1/s1.
What are the key properties of 1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-2-[(2R)-2-methylpiperidin-1-yl]ethanone?
1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-2-[(2R)-2-methylpiperidin-1-yl]ethanone has a molecular weight of 409.55 g/mol, XLogP of 1.79, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-2-[(2R)-2-methylpiperidin-1-yl]ethanone is sourced from PubChem (CID 8623270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).