2-(4-benzylsulfonylpiperazin-1-yl)-1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)ethanone

C22H31N3O3S — CID 8694229

IUPAC2-(4-benzylsulfonylpiperazin-1-yl)-1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)ethanone
SMILESCc1cc(C(=O)CN2CCN(S(=O)(=O)Cc3ccccc3)CC2)c(C)n1C(C)C
InChIInChI=1S/C22H31N3O3S/c1-17(2)25-18(3)14-21(19(25)4)22(26)15-23-10-12-24(13-11-23)29(27,28)16-20-8-6-5-7-9-20/h5-9,14,17H,10-13,15-16H2,1-4H3
InChIKeyCZPURPBZSJPQCO-UHFFFAOYSA-N
MW417.58 g/mol
LogP3.02
Rot. Bonds7

About 2-(4-benzylsulfonylpiperazin-1-yl)-1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)ethanone

2-(4-benzylsulfonylpiperazin-1-yl)-1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)ethanone (PubChem CID 8694229) has the molecular formula C22H31N3O3S and a molecular weight of 417.58 g/mol. Its IUPAC name is 2-(4-benzylsulfonylpiperazin-1-yl)-1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)ethanone.

Molecular Properties

Compound Name2-(4-benzylsulfonylpiperazin-1-yl)-1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)ethanone
PubChem CID8694229
Molecular FormulaC22H31N3O3S
Molecular Weight417.58 g/mol
Exact Mass417.21
IUPAC Name2-(4-benzylsulfonylpiperazin-1-yl)-1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)ethanone
SMILESCc1cc(C(=O)CN2CCN(S(=O)(=O)Cc3ccccc3)CC2)c(C)n1C(C)C
InChIInChI=1S/C22H31N3O3S/c1-17(2)25-18(3)14-21(19(25)4)22(26)15-23-10-12-24(13-11-23)29(27,28)16-20-8-6-5-7-9-20/h5-9,14,17H,10-13,15-16H2,1-4H3
InChIKeyCZPURPBZSJPQCO-UHFFFAOYSA-N
XLogP3.02
TPSA62.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.58
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]ethanone
CID 110658866
(4-benzylsulfonylpiperazin-1-yl)-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methanone
CID 9298842
2-(4-benzylsulfonylpiperazin-1-yl)-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)ethanone
CID 8694219
2-(azepan-1-yl)-1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)ethanone
CID 110654057
1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 17442702
1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 110658853
1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]ethanone
CID 110659160
2-[4-[(2-chlorophenyl)methylsulfonyl]piperazin-1-yl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 110658728
1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-[4-(4-methoxy-2,5-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 110658858
2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 8694160
6-[4-[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl]piperazin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one
CID 110658870
2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)ethanone
CID 8692492

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzylsulfonylpiperazin-1-yl)-1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)ethanone?
The IUPAC name of 2-(4-benzylsulfonylpiperazin-1-yl)-1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)ethanone (CID 8694229) is 2-(4-benzylsulfonylpiperazin-1-yl)-1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)ethanone.
What is the SMILES notation for 2-(4-benzylsulfonylpiperazin-1-yl)-1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)ethanone?
The canonical SMILES for 2-(4-benzylsulfonylpiperazin-1-yl)-1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)ethanone is Cc1cc(C(=O)CN2CCN(S(=O)(=O)Cc3ccccc3)CC2)c(C)n1C(C)C.
What is the InChIKey of 2-(4-benzylsulfonylpiperazin-1-yl)-1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)ethanone?
The InChIKey is CZPURPBZSJPQCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O3S/c1-17(2)25-18(3)14-21(19(25)4)22(26)15-23-10-12-24(13-11-23)29(27,28)16-20-8-6-5-7-9-20/h5-9,14,17H,10-13,15-16H2,1-4H3.
What are the key properties of 2-(4-benzylsulfonylpiperazin-1-yl)-1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)ethanone?
2-(4-benzylsulfonylpiperazin-1-yl)-1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)ethanone has a molecular weight of 417.58 g/mol, XLogP of 3.02, 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-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)ethanone is sourced from PubChem (CID 8694229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).