2-(1-methylpyrrol-3-yl)-1-(4-propylsulfonylpiperazin-1-yl)ethanone

C14H23N3O3S — CID 110804918

IUPAC2-(1-methylpyrrol-3-yl)-1-(4-propylsulfonylpiperazin-1-yl)ethanone
SMILESCCCS(=O)(=O)N1CCN(C(=O)Cc2ccn(C)c2)CC1
InChIInChI=1S/C14H23N3O3S/c1-3-10-21(19,20)17-8-6-16(7-9-17)14(18)11-13-4-5-15(2)12-13/h4-5,12H,3,6-11H2,1-2H3
InChIKeyCBDDWZSMYWKEIO-UHFFFAOYSA-N
MW313.42 g/mol
LogP0.45
Rot. Bonds5

About 2-(1-methylpyrrol-3-yl)-1-(4-propylsulfonylpiperazin-1-yl)ethanone

2-(1-methylpyrrol-3-yl)-1-(4-propylsulfonylpiperazin-1-yl)ethanone (PubChem CID 110804918) has the molecular formula C14H23N3O3S and a molecular weight of 313.42 g/mol. Its IUPAC name is 2-(1-methylpyrrol-3-yl)-1-(4-propylsulfonylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-(1-methylpyrrol-3-yl)-1-(4-propylsulfonylpiperazin-1-yl)ethanone
PubChem CID110804918
Molecular FormulaC14H23N3O3S
Molecular Weight313.42 g/mol
Exact Mass313.15
IUPAC Name2-(1-methylpyrrol-3-yl)-1-(4-propylsulfonylpiperazin-1-yl)ethanone
SMILESCCCS(=O)(=O)N1CCN(C(=O)Cc2ccn(C)c2)CC1
InChIInChI=1S/C14H23N3O3S/c1-3-10-21(19,20)17-8-6-16(7-9-17)14(18)11-13-4-5-15(2)12-13/h4-5,12H,3,6-11H2,1-2H3
InChIKeyCBDDWZSMYWKEIO-UHFFFAOYSA-N
XLogP0.45
TPSA62.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 50.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1-methylpyrrol-3-yl)-1-piperazin-1-ylethanone
CID 82283489
2,2-dimethyl-1-[4-[2-(1-methylpyrrol-3-yl)acetyl]piperazin-1-yl]propan-1-one
CID 110801545
1-(4-butylsulfonylpiperazin-1-yl)-2-phenylethanone
CID 110364897
1-[2-(1-methylpyrrol-3-yl)acetyl]piperidin-4-one
CID 82472618
2-(1-methylpyrrol-3-yl)-1-[4-(4-propylbenzoyl)piperazin-1-yl]ethanone
CID 110815077
2-(3,4-dimethylphenyl)-1-(4-propylsulfonyl-1,4-diazepan-1-yl)ethanone
CID 110810266
1-[4-[2-(1-methylpyrrol-3-yl)acetyl]piperazin-1-yl]-2-(1H-pyrrol-3-yl)ethanone
CID 110815895
1-[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]-2-(1-methylpyrrol-3-yl)ethanone
CID 110804329
1-(4-propylsulfonylpiperazin-1-yl)-2-(2,3,5,6-tetramethylphenyl)ethanone
CID 110804913
1-(4-benzylpiperazin-1-yl)-2-(1-methylpyrrol-3-yl)ethanone
CID 110768949
1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-(1-methylpyrrol-3-yl)ethanone
CID 110768958
phenyl 4-[2-(1-methylpyrrol-3-yl)acetyl]piperazine-1-carboxylate
CID 110803602

Frequently Asked Questions

What is the IUPAC name of 2-(1-methylpyrrol-3-yl)-1-(4-propylsulfonylpiperazin-1-yl)ethanone?
The IUPAC name of 2-(1-methylpyrrol-3-yl)-1-(4-propylsulfonylpiperazin-1-yl)ethanone (CID 110804918) is 2-(1-methylpyrrol-3-yl)-1-(4-propylsulfonylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-(1-methylpyrrol-3-yl)-1-(4-propylsulfonylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-(1-methylpyrrol-3-yl)-1-(4-propylsulfonylpiperazin-1-yl)ethanone is CCCS(=O)(=O)N1CCN(C(=O)Cc2ccn(C)c2)CC1.
What is the InChIKey of 2-(1-methylpyrrol-3-yl)-1-(4-propylsulfonylpiperazin-1-yl)ethanone?
The InChIKey is CBDDWZSMYWKEIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O3S/c1-3-10-21(19,20)17-8-6-16(7-9-17)14(18)11-13-4-5-15(2)12-13/h4-5,12H,3,6-11H2,1-2H3.
What are the key properties of 2-(1-methylpyrrol-3-yl)-1-(4-propylsulfonylpiperazin-1-yl)ethanone?
2-(1-methylpyrrol-3-yl)-1-(4-propylsulfonylpiperazin-1-yl)ethanone has a molecular weight of 313.42 g/mol, XLogP of 0.45, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylpyrrol-3-yl)-1-(4-propylsulfonylpiperazin-1-yl)ethanone is sourced from PubChem (CID 110804918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).