1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]ethanone

C22H28FN3O3S — CID 110659160

IUPAC1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]ethanone
SMILESCc1cc(C(=O)CN2CCN(S(=O)(=O)Cc3ccc(F)cc3)CC2)c(C)n1C1CC1
InChIInChI=1S/C22H28FN3O3S/c1-16-13-21(17(2)26(16)20-7-8-20)22(27)14-24-9-11-25(12-10-24)30(28,29)15-18-3-5-19(23)6-4-18/h3-6,13,20H,7-12,14-15H2,1-2H3
InChIKeyZEGMSNCGTSYYPS-UHFFFAOYSA-N
MW433.55 g/mol
LogP2.91
Rot. Bonds7

About 1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]ethanone

1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]ethanone (PubChem CID 110659160) has the molecular formula C22H28FN3O3S and a molecular weight of 433.55 g/mol. Its IUPAC name is 1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]ethanone
PubChem CID110659160
Molecular FormulaC22H28FN3O3S
Molecular Weight433.55 g/mol
Exact Mass433.18
IUPAC Name1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]ethanone
SMILESCc1cc(C(=O)CN2CCN(S(=O)(=O)Cc3ccc(F)cc3)CC2)c(C)n1C1CC1
InChIInChI=1S/C22H28FN3O3S/c1-16-13-21(17(2)26(16)20-7-8-20)22(27)14-24-9-11-25(12-10-24)30(28,29)15-18-3-5-19(23)6-4-18/h3-6,13,20H,7-12,14-15H2,1-2H3
InChIKeyZEGMSNCGTSYYPS-UHFFFAOYSA-N
XLogP2.91
TPSA62.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.55
LogP ≤ 52.91
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
1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 110659139
2-[4-[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]piperazin-1-yl]-N-(4-fluorophenyl)acetamide
CID 8804813
1-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)-2-(4-propylsulfonylpiperazin-1-yl)ethanone
CID 110659279
2-[4-(3-chloro-4-methylphenyl)sulfonylpiperazin-1-yl]-1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)ethanone
CID 110659156
2-(4-benzylsulfonylpiperazin-1-yl)-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)ethanone
CID 8694219
2-(4-benzylsulfonylpiperazin-1-yl)-1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)ethanone
CID 8694229
1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[(4-fluorophenyl)methylamino]ethanone
CID 110654383
1-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 110659286
1-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)-2-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]ethanone
CID 110659307
1-[4-[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]piperazin-1-yl]-2-phenylethanone
CID 110659082
N-ethyl-2-[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]acetamide
CID 37307741

Frequently Asked Questions

What is the IUPAC name of 1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]ethanone (CID 110659160) is 1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]ethanone is Cc1cc(C(=O)CN2CCN(S(=O)(=O)Cc3ccc(F)cc3)CC2)c(C)n1C1CC1.
What is the InChIKey of 1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]ethanone?
The InChIKey is ZEGMSNCGTSYYPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN3O3S/c1-16-13-21(17(2)26(16)20-7-8-20)22(27)14-24-9-11-25(12-10-24)30(28,29)15-18-3-5-19(23)6-4-18/h3-6,13,20H,7-12,14-15H2,1-2H3.
What are the key properties of 1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]ethanone?
1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]ethanone has a molecular weight of 433.55 g/mol, XLogP of 2.91, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 110659160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).