2-(4-benzylsulfonylpiperazin-1-yl)-N-[2-(2,3-dichlorophenyl)ethyl]acetamide

C21H25Cl2N3O3S — CID 60501288

IUPAC2-(4-benzylsulfonylpiperazin-1-yl)-N-[2-(2,3-dichlorophenyl)ethyl]acetamide
SMILESO=C(CN1CCN(S(=O)(=O)Cc2ccccc2)CC1)NCCc1cccc(Cl)c1Cl
InChIInChI=1S/C21H25Cl2N3O3S/c22-19-8-4-7-18(21(19)23)9-10-24-20(27)15-25-11-13-26(14-12-25)30(28,29)16-17-5-2-1-3-6-17/h1-8H,9-16H2,(H,24,27)
InChIKeyKPCDWCMYXNBWQZ-UHFFFAOYSA-N
MW470.42 g/mol
LogP2.80
Rot. Bonds8

About 2-(4-benzylsulfonylpiperazin-1-yl)-N-[2-(2,3-dichlorophenyl)ethyl]acetamide

2-(4-benzylsulfonylpiperazin-1-yl)-N-[2-(2,3-dichlorophenyl)ethyl]acetamide (PubChem CID 60501288) has the molecular formula C21H25Cl2N3O3S and a molecular weight of 470.42 g/mol. Its IUPAC name is 2-(4-benzylsulfonylpiperazin-1-yl)-N-[2-(2,3-dichlorophenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-(4-benzylsulfonylpiperazin-1-yl)-N-[2-(2,3-dichlorophenyl)ethyl]acetamide
PubChem CID60501288
Molecular FormulaC21H25Cl2N3O3S
Molecular Weight470.42 g/mol
Exact Mass469.10
IUPAC Name2-(4-benzylsulfonylpiperazin-1-yl)-N-[2-(2,3-dichlorophenyl)ethyl]acetamide
SMILESO=C(CN1CCN(S(=O)(=O)Cc2ccccc2)CC1)NCCc1cccc(Cl)c1Cl
InChIInChI=1S/C21H25Cl2N3O3S/c22-19-8-4-7-18(21(19)23)9-10-24-20(27)15-25-11-13-26(14-12-25)30(28,29)16-17-5-2-1-3-6-17/h1-8H,9-16H2,(H,24,27)
InChIKeyKPCDWCMYXNBWQZ-UHFFFAOYSA-N
XLogP2.80
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.42
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-benzylsulfonylpiperazin-1-yl)-N-(2,6-dichlorophenyl)acetamide
CID 17487617
N-[2-(2,3-dichlorophenyl)ethyl]-2-(4-hydroxypiperidin-1-yl)acetamide
CID 60501101
2-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]-N-(2-phenylethyl)acetamide
CID 22195654
2-[4-(benzenesulfonyl)piperazin-1-yl]-N-[(2-chlorophenyl)methyl]acetamide
CID 2455653
N-[(2-chlorophenyl)methyl]-2-(4-methylsulfonylpiperazin-1-yl)acetamide
CID 26567609
2-(4-benzylsulfonylpiperazin-1-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 8694091
2-(4-benzylsulfonylpiperazin-1-yl)-N-(cyclopropylcarbamoyl)acetamide
CID 9443334
2-(4-benzylsulfonylpiperazin-1-yl)-N-[(1-phenylpyrrolidin-3-yl)methyl]acetamide
CID 55832362
2-(4-acetylpiperazin-1-yl)-1-(4-benzylsulfonylpiperazin-1-yl)ethanone
CID 26552718
2-[4-[2-(2-ethylanilino)-2-oxoethyl]piperazin-1-yl]-N-(2-phenylethyl)acetamide
CID 9436562
2-(4-benzylsulfonylpiperazin-1-yl)-N-(4-tert-butylphenyl)acetamide
CID 9443469
4-benzylsulfonyl-N-[2-(2-methoxyphenyl)ethyl]piperazine-1-carboxamide
CID 27539558

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzylsulfonylpiperazin-1-yl)-N-[2-(2,3-dichlorophenyl)ethyl]acetamide?
The IUPAC name of 2-(4-benzylsulfonylpiperazin-1-yl)-N-[2-(2,3-dichlorophenyl)ethyl]acetamide (CID 60501288) is 2-(4-benzylsulfonylpiperazin-1-yl)-N-[2-(2,3-dichlorophenyl)ethyl]acetamide.
What is the SMILES notation for 2-(4-benzylsulfonylpiperazin-1-yl)-N-[2-(2,3-dichlorophenyl)ethyl]acetamide?
The canonical SMILES for 2-(4-benzylsulfonylpiperazin-1-yl)-N-[2-(2,3-dichlorophenyl)ethyl]acetamide is O=C(CN1CCN(S(=O)(=O)Cc2ccccc2)CC1)NCCc1cccc(Cl)c1Cl.
What is the InChIKey of 2-(4-benzylsulfonylpiperazin-1-yl)-N-[2-(2,3-dichlorophenyl)ethyl]acetamide?
The InChIKey is KPCDWCMYXNBWQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25Cl2N3O3S/c22-19-8-4-7-18(21(19)23)9-10-24-20(27)15-25-11-13-26(14-12-25)30(28,29)16-17-5-2-1-3-6-17/h1-8H,9-16H2,(H,24,27).
What are the key properties of 2-(4-benzylsulfonylpiperazin-1-yl)-N-[2-(2,3-dichlorophenyl)ethyl]acetamide?
2-(4-benzylsulfonylpiperazin-1-yl)-N-[2-(2,3-dichlorophenyl)ethyl]acetamide has a molecular weight of 470.42 g/mol, XLogP of 2.80, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzylsulfonylpiperazin-1-yl)-N-[2-(2,3-dichlorophenyl)ethyl]acetamide is sourced from PubChem (CID 60501288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).