2-[4-[(2-chlorophenyl)methylsulfonyl]piperazin-1-yl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone

C20H26ClN3O3S — CID 110658728

IUPAC2-[4-[(2-chlorophenyl)methylsulfonyl]piperazin-1-yl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
SMILESCc1cc(C(=O)CN2CCN(S(=O)(=O)Cc3ccccc3Cl)CC2)c(C)n1C
InChIInChI=1S/C20H26ClN3O3S/c1-15-12-18(16(2)22(15)3)20(25)13-23-8-10-24(11-9-23)28(26,27)14-17-6-4-5-7-19(17)21/h4-7,12H,8-11,13-14H2,1-3H3
InChIKeyXLLPZZRGDQYWGF-UHFFFAOYSA-N
MW423.97 g/mol
LogP2.63
Rot. Bonds6

About 2-[4-[(2-chlorophenyl)methylsulfonyl]piperazin-1-yl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone

2-[4-[(2-chlorophenyl)methylsulfonyl]piperazin-1-yl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone (PubChem CID 110658728) has the molecular formula C20H26ClN3O3S and a molecular weight of 423.97 g/mol. Its IUPAC name is 2-[4-[(2-chlorophenyl)methylsulfonyl]piperazin-1-yl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone.

Molecular Properties

Compound Name2-[4-[(2-chlorophenyl)methylsulfonyl]piperazin-1-yl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
PubChem CID110658728
Molecular FormulaC20H26ClN3O3S
Molecular Weight423.97 g/mol
Exact Mass423.14
IUPAC Name2-[4-[(2-chlorophenyl)methylsulfonyl]piperazin-1-yl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
SMILESCc1cc(C(=O)CN2CCN(S(=O)(=O)Cc3ccccc3Cl)CC2)c(C)n1C
InChIInChI=1S/C20H26ClN3O3S/c1-15-12-18(16(2)22(15)3)20(25)13-23-8-10-24(11-9-23)28(26,27)14-17-6-4-5-7-19(17)21/h4-7,12H,8-11,13-14H2,1-3H3
InChIKeyXLLPZZRGDQYWGF-UHFFFAOYSA-N
XLogP2.63
TPSA62.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.97
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 8693841
2-[4-(2-chlorophenyl)piperazin-1-yl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 2464194
2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 8693026
2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 8692265
2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 26575757
2-(4-benzylsulfonylpiperazin-1-yl)-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)ethanone
CID 8694219
[4-[(2-chlorophenyl)methylsulfonyl]piperazin-1-yl]-(2-methylphenyl)methanone
CID 110365412
2-(4-benzylsulfonylpiperazin-1-yl)-1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)ethanone
CID 8694229
2-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 110658667
2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 8694160
phenyl 4-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]piperazine-1-carboxylate
CID 110658683
(2-chlorophenyl)-[4-[(2-methylphenyl)methylsulfonyl]piperazin-1-yl]methanone
CID 110365481

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-chlorophenyl)methylsulfonyl]piperazin-1-yl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone?
The IUPAC name of 2-[4-[(2-chlorophenyl)methylsulfonyl]piperazin-1-yl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone (CID 110658728) is 2-[4-[(2-chlorophenyl)methylsulfonyl]piperazin-1-yl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone.
What is the SMILES notation for 2-[4-[(2-chlorophenyl)methylsulfonyl]piperazin-1-yl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone?
The canonical SMILES for 2-[4-[(2-chlorophenyl)methylsulfonyl]piperazin-1-yl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone is Cc1cc(C(=O)CN2CCN(S(=O)(=O)Cc3ccccc3Cl)CC2)c(C)n1C.
What is the InChIKey of 2-[4-[(2-chlorophenyl)methylsulfonyl]piperazin-1-yl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone?
The InChIKey is XLLPZZRGDQYWGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClN3O3S/c1-15-12-18(16(2)22(15)3)20(25)13-23-8-10-24(11-9-23)28(26,27)14-17-6-4-5-7-19(17)21/h4-7,12H,8-11,13-14H2,1-3H3.
What are the key properties of 2-[4-[(2-chlorophenyl)methylsulfonyl]piperazin-1-yl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone?
2-[4-[(2-chlorophenyl)methylsulfonyl]piperazin-1-yl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone has a molecular weight of 423.97 g/mol, XLogP of 2.63, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-chlorophenyl)methylsulfonyl]piperazin-1-yl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone is sourced from PubChem (CID 110658728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).