1-(4-benzylsulfonylpiperazin-1-yl)-2-[(5-chlorothiophen-2-yl)methyl-ethylamino]ethanone

C20H26ClN3O3S2 — CID 26625805

IUPAC1-(4-benzylsulfonylpiperazin-1-yl)-2-[(5-chlorothiophen-2-yl)methyl-ethylamino]ethanone
SMILESCCN(CC(=O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1)Cc1ccc(Cl)s1
InChIInChI=1S/C20H26ClN3O3S2/c1-2-22(14-18-8-9-19(21)28-18)15-20(25)23-10-12-24(13-11-23)29(26,27)16-17-6-4-3-5-7-17/h3-9H,2,10-16H2,1H3
InChIKeyHPTUPBDYBQBOAA-UHFFFAOYSA-N
MW456.03 g/mol
LogP2.90
Rot. Bonds8

About 1-(4-benzylsulfonylpiperazin-1-yl)-2-[(5-chlorothiophen-2-yl)methyl-ethylamino]ethanone

1-(4-benzylsulfonylpiperazin-1-yl)-2-[(5-chlorothiophen-2-yl)methyl-ethylamino]ethanone (PubChem CID 26625805) has the molecular formula C20H26ClN3O3S2 and a molecular weight of 456.03 g/mol. Its IUPAC name is 1-(4-benzylsulfonylpiperazin-1-yl)-2-[(5-chlorothiophen-2-yl)methyl-ethylamino]ethanone.

Molecular Properties

Compound Name1-(4-benzylsulfonylpiperazin-1-yl)-2-[(5-chlorothiophen-2-yl)methyl-ethylamino]ethanone
PubChem CID26625805
Molecular FormulaC20H26ClN3O3S2
Molecular Weight456.03 g/mol
Exact Mass455.11
IUPAC Name1-(4-benzylsulfonylpiperazin-1-yl)-2-[(5-chlorothiophen-2-yl)methyl-ethylamino]ethanone
SMILESCCN(CC(=O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1)Cc1ccc(Cl)s1
InChIInChI=1S/C20H26ClN3O3S2/c1-2-22(14-18-8-9-19(21)28-18)15-20(25)23-10-12-24(13-11-23)29(26,27)16-17-6-4-3-5-7-17/h3-9H,2,10-16H2,1H3
InChIKeyHPTUPBDYBQBOAA-UHFFFAOYSA-N
XLogP2.90
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.03
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylsulfonylpiperazin-1-yl)-2-[(5-chlorothiophen-2-yl)methyl-ethylamino]ethanone?
The IUPAC name of 1-(4-benzylsulfonylpiperazin-1-yl)-2-[(5-chlorothiophen-2-yl)methyl-ethylamino]ethanone (CID 26625805) is 1-(4-benzylsulfonylpiperazin-1-yl)-2-[(5-chlorothiophen-2-yl)methyl-ethylamino]ethanone.
What is the SMILES notation for 1-(4-benzylsulfonylpiperazin-1-yl)-2-[(5-chlorothiophen-2-yl)methyl-ethylamino]ethanone?
The canonical SMILES for 1-(4-benzylsulfonylpiperazin-1-yl)-2-[(5-chlorothiophen-2-yl)methyl-ethylamino]ethanone is CCN(CC(=O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1)Cc1ccc(Cl)s1.
What is the InChIKey of 1-(4-benzylsulfonylpiperazin-1-yl)-2-[(5-chlorothiophen-2-yl)methyl-ethylamino]ethanone?
The InChIKey is HPTUPBDYBQBOAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClN3O3S2/c1-2-22(14-18-8-9-19(21)28-18)15-20(25)23-10-12-24(13-11-23)29(26,27)16-17-6-4-3-5-7-17/h3-9H,2,10-16H2,1H3.
What are the key properties of 1-(4-benzylsulfonylpiperazin-1-yl)-2-[(5-chlorothiophen-2-yl)methyl-ethylamino]ethanone?
1-(4-benzylsulfonylpiperazin-1-yl)-2-[(5-chlorothiophen-2-yl)methyl-ethylamino]ethanone has a molecular weight of 456.03 g/mol, XLogP of 2.90, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzylsulfonylpiperazin-1-yl)-2-[(5-chlorothiophen-2-yl)methyl-ethylamino]ethanone is sourced from PubChem (CID 26625805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).