1-(2-methylpiperazin-1-yl)-4-pyrrolidin-1-ylsulfonylbutan-1-one;hydrochloride

C13H26ClN3O3S — CID 119469976

IUPAC1-(2-methylpiperazin-1-yl)-4-pyrrolidin-1-ylsulfonylbutan-1-one;hydrochloride
SMILESCC1CNCCN1C(=O)CCCS(=O)(=O)N1CCCC1.Cl
InChIInChI=1S/C13H25N3O3S.ClH/c1-12-11-14-6-9-16(12)13(17)5-4-10-20(18,19)15-7-2-3-8-15;/h12,14H,2-11H2,1H3;1H
InChIKeyCUYNTSIPRZNXCP-UHFFFAOYSA-N
MW339.89 g/mol
LogP0.43
Rot. Bonds5

About 1-(2-methylpiperazin-1-yl)-4-pyrrolidin-1-ylsulfonylbutan-1-one;hydrochloride

1-(2-methylpiperazin-1-yl)-4-pyrrolidin-1-ylsulfonylbutan-1-one;hydrochloride (PubChem CID 119469976) has the molecular formula C13H26ClN3O3S and a molecular weight of 339.89 g/mol. Its IUPAC name is 1-(2-methylpiperazin-1-yl)-4-pyrrolidin-1-ylsulfonylbutan-1-one;hydrochloride.

Molecular Properties

Compound Name1-(2-methylpiperazin-1-yl)-4-pyrrolidin-1-ylsulfonylbutan-1-one;hydrochloride
PubChem CID119469976
Molecular FormulaC13H26ClN3O3S
Molecular Weight339.89 g/mol
Exact Mass339.14
IUPAC Name1-(2-methylpiperazin-1-yl)-4-pyrrolidin-1-ylsulfonylbutan-1-one;hydrochloride
SMILESCC1CNCCN1C(=O)CCCS(=O)(=O)N1CCCC1.Cl
InChIInChI=1S/C13H25N3O3S.ClH/c1-12-11-14-6-9-16(12)13(17)5-4-10-20(18,19)15-7-2-3-8-15;/h12,14H,2-11H2,1H3;1H
InChIKeyCUYNTSIPRZNXCP-UHFFFAOYSA-N
XLogP0.43
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.89
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5,5-dimethyl-1-(2-methylpiperazin-1-yl)hexan-1-one
CID 115273038
3-cyclopentylsulfonyl-1-(2-methylpiperazin-1-yl)propan-1-one
CID 119472973
4-pyrrolidin-1-ylsulfonyl-1-(2,4,5-trimethylpiperazin-1-yl)butan-1-one
CID 136519513
1-(2-pyridin-3-ylpiperazin-1-yl)-4-pyrrolidin-1-ylsulfonylbutan-1-one;hydrochloride
CID 120730031
4-cyclobutyl-1-(2-methylpiperazin-1-yl)butan-1-one
CID 115273063
4-(4-bromophenyl)sulfonyl-1-[(2S)-2-methylpiperazin-1-yl]butan-1-one
CID 124571632
2-ethylsulfonyl-1-(2-methylpiperazin-1-yl)ethanone;hydrochloride
CID 119472127
4-ethoxy-1-[(2S)-2-methylpiperazin-1-yl]butan-1-one
CID 82705112
1-(2-methylpiperazin-1-yl)propan-1-one
CID 10820824
3-(dimethylamino)-1-[(2S)-2-methylpiperazin-1-yl]propan-1-one
CID 82755732
3-cyclohexyl-1-(2-methylpiperazin-1-yl)propan-1-one
CID 62672939
N,N-diethyl-2-(2-methylpiperazin-1-yl)-2-oxoethanesulfonamide;hydrochloride
CID 119473658

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylpiperazin-1-yl)-4-pyrrolidin-1-ylsulfonylbutan-1-one;hydrochloride?
The IUPAC name of 1-(2-methylpiperazin-1-yl)-4-pyrrolidin-1-ylsulfonylbutan-1-one;hydrochloride (CID 119469976) is 1-(2-methylpiperazin-1-yl)-4-pyrrolidin-1-ylsulfonylbutan-1-one;hydrochloride.
What is the SMILES notation for 1-(2-methylpiperazin-1-yl)-4-pyrrolidin-1-ylsulfonylbutan-1-one;hydrochloride?
The canonical SMILES for 1-(2-methylpiperazin-1-yl)-4-pyrrolidin-1-ylsulfonylbutan-1-one;hydrochloride is CC1CNCCN1C(=O)CCCS(=O)(=O)N1CCCC1.Cl.
What is the InChIKey of 1-(2-methylpiperazin-1-yl)-4-pyrrolidin-1-ylsulfonylbutan-1-one;hydrochloride?
The InChIKey is CUYNTSIPRZNXCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O3S.ClH/c1-12-11-14-6-9-16(12)13(17)5-4-10-20(18,19)15-7-2-3-8-15;/h12,14H,2-11H2,1H3;1H.
What are the key properties of 1-(2-methylpiperazin-1-yl)-4-pyrrolidin-1-ylsulfonylbutan-1-one;hydrochloride?
1-(2-methylpiperazin-1-yl)-4-pyrrolidin-1-ylsulfonylbutan-1-one;hydrochloride has a molecular weight of 339.89 g/mol, XLogP of 0.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpiperazin-1-yl)-4-pyrrolidin-1-ylsulfonylbutan-1-one;hydrochloride is sourced from PubChem (CID 119469976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).