1-(4-methylsulfonylpiperazin-1-yl)-2-(4-pyrrol-1-ylphenyl)ethanone

C17H21N3O3S — CID 131961363

IUPAC1-(4-methylsulfonylpiperazin-1-yl)-2-(4-pyrrol-1-ylphenyl)ethanone
SMILESCS(=O)(=O)N1CCN(C(=O)Cc2ccc(-n3cccc3)cc2)CC1
InChIInChI=1S/C17H21N3O3S/c1-24(22,23)20-12-10-19(11-13-20)17(21)14-15-4-6-16(7-5-15)18-8-2-3-9-18/h2-9H,10-14H2,1H3
InChIKeyGIVDZAXDOCRFOC-UHFFFAOYSA-N
MW347.44 g/mol
LogP1.12
Rot. Bonds4

About 1-(4-methylsulfonylpiperazin-1-yl)-2-(4-pyrrol-1-ylphenyl)ethanone

1-(4-methylsulfonylpiperazin-1-yl)-2-(4-pyrrol-1-ylphenyl)ethanone (PubChem CID 131961363) has the molecular formula C17H21N3O3S and a molecular weight of 347.44 g/mol. Its IUPAC name is 1-(4-methylsulfonylpiperazin-1-yl)-2-(4-pyrrol-1-ylphenyl)ethanone.

Molecular Properties

Compound Name1-(4-methylsulfonylpiperazin-1-yl)-2-(4-pyrrol-1-ylphenyl)ethanone
PubChem CID131961363
Molecular FormulaC17H21N3O3S
Molecular Weight347.44 g/mol
Exact Mass347.13
IUPAC Name1-(4-methylsulfonylpiperazin-1-yl)-2-(4-pyrrol-1-ylphenyl)ethanone
SMILESCS(=O)(=O)N1CCN(C(=O)Cc2ccc(-n3cccc3)cc2)CC1
InChIInChI=1S/C17H21N3O3S/c1-24(22,23)20-12-10-19(11-13-20)17(21)14-15-4-6-16(7-5-15)18-8-2-3-9-18/h2-9H,10-14H2,1H3
InChIKeyGIVDZAXDOCRFOC-UHFFFAOYSA-N
XLogP1.12
TPSA62.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-methylsulfonylpiperazin-1-yl)-2-(4-propan-2-ylsulfanylphenyl)ethanone
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1-(4-methylsulfonylpiperazin-1-yl)-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone
CID 51252178
2-(2,3-dihydro-1H-inden-5-yl)-1-(4-methylsulfonylpiperazin-1-yl)ethanone
CID 110804573
2-(3-aminophenyl)-1-(4-methylsulfonylpiperazin-1-yl)ethanone
CID 62499024
1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-(4-pyrrol-1-ylphenyl)ethanone
CID 46422555
2-phenyl-1-[4-(4-pyrrol-1-ylbenzoyl)-1,4-diazepan-1-yl]ethanone
CID 108545585
1-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]-2-(4-pyrrol-1-ylphenyl)ethanone
CID 86905281
1-(4-methylsulfonyl-1,4-diazepan-1-yl)-2-(4-propan-2-yloxyphenyl)ethanone
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(4-methylsulfonylpiperazin-1-yl)-(3-pyrrol-1-ylphenyl)methanone
CID 39346910
2-(4-pyrrol-1-ylphenyl)-N-[(3R)-1-[2-(4-pyrrol-1-ylphenyl)acetyl]pyrrolidin-3-yl]acetamide
CID 166324544
1-[4-(4-pyrrol-1-ylphenyl)piperazin-1-yl]propan-1-one
CID 91674743
1-(4-methylpiperazin-1-yl)-2-(4-methylsulfonylphenyl)ethanone
CID 110771273

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylsulfonylpiperazin-1-yl)-2-(4-pyrrol-1-ylphenyl)ethanone?
The IUPAC name of 1-(4-methylsulfonylpiperazin-1-yl)-2-(4-pyrrol-1-ylphenyl)ethanone (CID 131961363) is 1-(4-methylsulfonylpiperazin-1-yl)-2-(4-pyrrol-1-ylphenyl)ethanone.
What is the SMILES notation for 1-(4-methylsulfonylpiperazin-1-yl)-2-(4-pyrrol-1-ylphenyl)ethanone?
The canonical SMILES for 1-(4-methylsulfonylpiperazin-1-yl)-2-(4-pyrrol-1-ylphenyl)ethanone is CS(=O)(=O)N1CCN(C(=O)Cc2ccc(-n3cccc3)cc2)CC1.
What is the InChIKey of 1-(4-methylsulfonylpiperazin-1-yl)-2-(4-pyrrol-1-ylphenyl)ethanone?
The InChIKey is GIVDZAXDOCRFOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3S/c1-24(22,23)20-12-10-19(11-13-20)17(21)14-15-4-6-16(7-5-15)18-8-2-3-9-18/h2-9H,10-14H2,1H3.
What are the key properties of 1-(4-methylsulfonylpiperazin-1-yl)-2-(4-pyrrol-1-ylphenyl)ethanone?
1-(4-methylsulfonylpiperazin-1-yl)-2-(4-pyrrol-1-ylphenyl)ethanone has a molecular weight of 347.44 g/mol, XLogP of 1.12, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylsulfonylpiperazin-1-yl)-2-(4-pyrrol-1-ylphenyl)ethanone is sourced from PubChem (CID 131961363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).