2-(4-benzylsulfonylpiperazin-1-yl)-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)ethanone

C21H29N3O3S — CID 8694219

IUPAC2-(4-benzylsulfonylpiperazin-1-yl)-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)ethanone
SMILESCCn1c(C)cc(C(=O)CN2CCN(S(=O)(=O)Cc3ccccc3)CC2)c1C
InChIInChI=1S/C21H29N3O3S/c1-4-24-17(2)14-20(18(24)3)21(25)15-22-10-12-23(13-11-22)28(26,27)16-19-8-6-5-7-9-19/h5-9,14H,4,10-13,15-16H2,1-3H3
InChIKeyVXXJRNQPYPHQRX-UHFFFAOYSA-N
MW403.55 g/mol
LogP2.46
Rot. Bonds7

About 2-(4-benzylsulfonylpiperazin-1-yl)-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)ethanone

2-(4-benzylsulfonylpiperazin-1-yl)-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)ethanone (PubChem CID 8694219) has the molecular formula C21H29N3O3S and a molecular weight of 403.55 g/mol. Its IUPAC name is 2-(4-benzylsulfonylpiperazin-1-yl)-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)ethanone.

Molecular Properties

Compound Name2-(4-benzylsulfonylpiperazin-1-yl)-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)ethanone
PubChem CID8694219
Molecular FormulaC21H29N3O3S
Molecular Weight403.55 g/mol
Exact Mass403.19
IUPAC Name2-(4-benzylsulfonylpiperazin-1-yl)-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)ethanone
SMILESCCn1c(C)cc(C(=O)CN2CCN(S(=O)(=O)Cc3ccccc3)CC2)c1C
InChIInChI=1S/C21H29N3O3S/c1-4-24-17(2)14-20(18(24)3)21(25)15-22-10-12-23(13-11-22)28(26,27)16-19-8-6-5-7-9-19/h5-9,14H,4,10-13,15-16H2,1-3H3
InChIKeyVXXJRNQPYPHQRX-UHFFFAOYSA-N
XLogP2.46
TPSA62.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.55
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-benzylsulfonylpiperazin-1-yl)-1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)ethanone
CID 8694229
1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]ethanone
CID 110658866
1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]ethanone
CID 110659160
2-(4,4-dimethylpiperidin-1-yl)-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)ethanone
CID 62923985
2-[4-[(2-chlorophenyl)methylsulfonyl]piperazin-1-yl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 110658728
N-[1-[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]piperidin-4-yl]benzamide
CID 33108267
2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 8694160
1-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-thiomorpholin-4-ylethanone
CID 56524842
2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)ethanone
CID 8871683
2-(4-acetylpiperazin-1-yl)-1-(4-benzylsulfonylpiperazin-1-yl)ethanone
CID 26552718
1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-(4-ethyl-3-methylpiperazin-1-yl)ethanone
CID 63609430
(4-benzylsulfonylpiperazin-1-yl)-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methanone
CID 9298842

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzylsulfonylpiperazin-1-yl)-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)ethanone?
The IUPAC name of 2-(4-benzylsulfonylpiperazin-1-yl)-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)ethanone (CID 8694219) is 2-(4-benzylsulfonylpiperazin-1-yl)-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)ethanone.
What is the SMILES notation for 2-(4-benzylsulfonylpiperazin-1-yl)-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)ethanone?
The canonical SMILES for 2-(4-benzylsulfonylpiperazin-1-yl)-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)ethanone is CCn1c(C)cc(C(=O)CN2CCN(S(=O)(=O)Cc3ccccc3)CC2)c1C.
What is the InChIKey of 2-(4-benzylsulfonylpiperazin-1-yl)-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)ethanone?
The InChIKey is VXXJRNQPYPHQRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O3S/c1-4-24-17(2)14-20(18(24)3)21(25)15-22-10-12-23(13-11-22)28(26,27)16-19-8-6-5-7-9-19/h5-9,14H,4,10-13,15-16H2,1-3H3.
What are the key properties of 2-(4-benzylsulfonylpiperazin-1-yl)-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)ethanone?
2-(4-benzylsulfonylpiperazin-1-yl)-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)ethanone has a molecular weight of 403.55 g/mol, XLogP of 2.46, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzylsulfonylpiperazin-1-yl)-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)ethanone is sourced from PubChem (CID 8694219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).