1-(2-pyridin-3-ylpiperazin-1-yl)-4-pyrrolidin-1-ylsulfonylbutan-1-one;hydrochloride

C17H27ClN4O3S — CID 120730031

IUPAC1-(2-pyridin-3-ylpiperazin-1-yl)-4-pyrrolidin-1-ylsulfonylbutan-1-one;hydrochloride
SMILESCl.O=C(CCCS(=O)(=O)N1CCCC1)N1CCNCC1c1cccnc1
InChIInChI=1S/C17H26N4O3S.ClH/c22-17(6-4-12-25(23,24)20-9-1-2-10-20)21-11-8-19-14-16(21)15-5-3-7-18-13-15;/h3,5,7,13,16,19H,1-2,4,6,8-12,14H2;1H
InChIKeyLFHUOEXSDRHUHK-UHFFFAOYSA-N
MW402.95 g/mol
LogP1.18
Rot. Bonds6

About 1-(2-pyridin-3-ylpiperazin-1-yl)-4-pyrrolidin-1-ylsulfonylbutan-1-one;hydrochloride

1-(2-pyridin-3-ylpiperazin-1-yl)-4-pyrrolidin-1-ylsulfonylbutan-1-one;hydrochloride (PubChem CID 120730031) has the molecular formula C17H27ClN4O3S and a molecular weight of 402.95 g/mol. Its IUPAC name is 1-(2-pyridin-3-ylpiperazin-1-yl)-4-pyrrolidin-1-ylsulfonylbutan-1-one;hydrochloride.

Molecular Properties

Compound Name1-(2-pyridin-3-ylpiperazin-1-yl)-4-pyrrolidin-1-ylsulfonylbutan-1-one;hydrochloride
PubChem CID120730031
Molecular FormulaC17H27ClN4O3S
Molecular Weight402.95 g/mol
Exact Mass402.15
IUPAC Name1-(2-pyridin-3-ylpiperazin-1-yl)-4-pyrrolidin-1-ylsulfonylbutan-1-one;hydrochloride
SMILESCl.O=C(CCCS(=O)(=O)N1CCCC1)N1CCNCC1c1cccnc1
InChIInChI=1S/C17H26N4O3S.ClH/c22-17(6-4-12-25(23,24)20-9-1-2-10-20)21-11-8-19-14-16(21)15-5-3-7-18-13-15;/h3,5,7,13,16,19H,1-2,4,6,8-12,14H2;1H
InChIKeyLFHUOEXSDRHUHK-UHFFFAOYSA-N
XLogP1.18
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.95
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-cyclohexyl-1-(2-pyridin-3-ylpiperazin-1-yl)butan-1-one
CID 120729739
3-(4-methylphenyl)sulfonyl-1-(2-pyridin-3-ylpiperazin-1-yl)propan-1-one
CID 120731732
4-methyl-1-(2-pyridin-3-ylpiperazin-1-yl)pentan-1-one
CID 120729213
4-(3,4-difluorophenyl)-1-(2-pyridin-3-ylpiperazin-1-yl)butan-1-one;hydrochloride
CID 120728910
2-propan-2-ylsulfonyl-1-(2-pyridin-3-ylpiperazin-1-yl)ethanone;hydrochloride
CID 120730025
2-[[3-oxo-3-(2-pyridin-3-ylpiperazin-1-yl)propyl]sulfonylamino]-N-propan-2-ylacetamide
CID 120731406
1-(2-pyridin-3-ylpiperazin-1-yl)-4-thiophen-2-ylbutan-1-one
CID 120730142
2-pentylsulfonyl-1-(2-pyridin-3-ylpiperazin-1-yl)ethanone
CID 120731933
3-methyl-1-(2-pyridin-3-ylpiperazin-1-yl)butan-1-one;hydrochloride
CID 120731237
N,N-diethyl-2-oxo-2-(2-pyridin-3-ylpiperazin-1-yl)ethanesulfonamide;hydrochloride
CID 120731433
4-(3-fluorophenoxy)-1-(2-pyridin-3-ylpiperazin-1-yl)butan-1-one
CID 120731482
4-(3,4-dichlorophenyl)-1-(2-pyridin-3-ylpiperazin-1-yl)butan-1-one
CID 120730016

Frequently Asked Questions

What is the IUPAC name of 1-(2-pyridin-3-ylpiperazin-1-yl)-4-pyrrolidin-1-ylsulfonylbutan-1-one;hydrochloride?
The IUPAC name of 1-(2-pyridin-3-ylpiperazin-1-yl)-4-pyrrolidin-1-ylsulfonylbutan-1-one;hydrochloride (CID 120730031) is 1-(2-pyridin-3-ylpiperazin-1-yl)-4-pyrrolidin-1-ylsulfonylbutan-1-one;hydrochloride.
What is the SMILES notation for 1-(2-pyridin-3-ylpiperazin-1-yl)-4-pyrrolidin-1-ylsulfonylbutan-1-one;hydrochloride?
The canonical SMILES for 1-(2-pyridin-3-ylpiperazin-1-yl)-4-pyrrolidin-1-ylsulfonylbutan-1-one;hydrochloride is Cl.O=C(CCCS(=O)(=O)N1CCCC1)N1CCNCC1c1cccnc1.
What is the InChIKey of 1-(2-pyridin-3-ylpiperazin-1-yl)-4-pyrrolidin-1-ylsulfonylbutan-1-one;hydrochloride?
The InChIKey is LFHUOEXSDRHUHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O3S.ClH/c22-17(6-4-12-25(23,24)20-9-1-2-10-20)21-11-8-19-14-16(21)15-5-3-7-18-13-15;/h3,5,7,13,16,19H,1-2,4,6,8-12,14H2;1H.
What are the key properties of 1-(2-pyridin-3-ylpiperazin-1-yl)-4-pyrrolidin-1-ylsulfonylbutan-1-one;hydrochloride?
1-(2-pyridin-3-ylpiperazin-1-yl)-4-pyrrolidin-1-ylsulfonylbutan-1-one;hydrochloride has a molecular weight of 402.95 g/mol, XLogP of 1.18, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-pyridin-3-ylpiperazin-1-yl)-4-pyrrolidin-1-ylsulfonylbutan-1-one;hydrochloride is sourced from PubChem (CID 120730031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).