2-propan-2-ylsulfonyl-1-(2-pyridin-3-ylpiperazin-1-yl)ethanone;hydrochloride

C14H22ClN3O3S — CID 120730025

IUPAC2-propan-2-ylsulfonyl-1-(2-pyridin-3-ylpiperazin-1-yl)ethanone;hydrochloride
SMILESCC(C)S(=O)(=O)CC(=O)N1CCNCC1c1cccnc1.Cl
InChIInChI=1S/C14H21N3O3S.ClH/c1-11(2)21(19,20)10-14(18)17-7-6-16-9-13(17)12-4-3-5-15-8-12;/h3-5,8,11,13,16H,6-7,9-10H2,1-2H3;1H
InChIKeyQNRIYGCTVRHMJV-UHFFFAOYSA-N
MW347.87 g/mol
LogP0.80
Rot. Bonds4

About 2-propan-2-ylsulfonyl-1-(2-pyridin-3-ylpiperazin-1-yl)ethanone;hydrochloride

2-propan-2-ylsulfonyl-1-(2-pyridin-3-ylpiperazin-1-yl)ethanone;hydrochloride (PubChem CID 120730025) has the molecular formula C14H22ClN3O3S and a molecular weight of 347.87 g/mol. Its IUPAC name is 2-propan-2-ylsulfonyl-1-(2-pyridin-3-ylpiperazin-1-yl)ethanone;hydrochloride.

Molecular Properties

Compound Name2-propan-2-ylsulfonyl-1-(2-pyridin-3-ylpiperazin-1-yl)ethanone;hydrochloride
PubChem CID120730025
Molecular FormulaC14H22ClN3O3S
Molecular Weight347.87 g/mol
Exact Mass347.11
IUPAC Name2-propan-2-ylsulfonyl-1-(2-pyridin-3-ylpiperazin-1-yl)ethanone;hydrochloride
SMILESCC(C)S(=O)(=O)CC(=O)N1CCNCC1c1cccnc1.Cl
InChIInChI=1S/C14H21N3O3S.ClH/c1-11(2)21(19,20)10-14(18)17-7-6-16-9-13(17)12-4-3-5-15-8-12;/h3-5,8,11,13,16H,6-7,9-10H2,1-2H3;1H
InChIKeyQNRIYGCTVRHMJV-UHFFFAOYSA-N
XLogP0.80
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.87
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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-methyl-1-(2-pyridin-3-ylpiperazin-1-yl)pentan-1-one
CID 120729213
2-pentylsulfonyl-1-(2-pyridin-3-ylpiperazin-1-yl)ethanone
CID 120731933
3-phenyl-1-(2-pyridin-3-ylpiperazin-1-yl)butan-1-one;hydrochloride
CID 120731691
(2-pyridin-3-ylpiperazin-1-yl)-(2,2,3,3-tetramethylcyclopropyl)methanone;hydrochloride
CID 120730545
3-(4-methylpentan-2-yloxy)-1-(2-pyridin-3-ylpiperazin-1-yl)propan-1-one;hydrochloride
CID 120730863
3-(4-fluorophenyl)-1-(2-pyridin-3-ylpiperazin-1-yl)butan-1-one
CID 120732515
3-(4-ethylphenyl)-1-(2-pyridin-3-ylpiperazin-1-yl)butan-1-one;hydrochloride
CID 120731922
2-[[3-oxo-3-(2-pyridin-3-ylpiperazin-1-yl)propyl]sulfonylamino]-N-propan-2-ylacetamide
CID 120731406
2-ethyl-1-(2-pyridin-3-ylpiperazin-1-yl)butan-1-one
CID 120731770
N-methyl-N-[2-oxo-2-(2-pyridin-3-ylpiperazin-1-yl)ethyl]acetamide
CID 120729613

Frequently Asked Questions

What is the IUPAC name of 2-propan-2-ylsulfonyl-1-(2-pyridin-3-ylpiperazin-1-yl)ethanone;hydrochloride?
The IUPAC name of 2-propan-2-ylsulfonyl-1-(2-pyridin-3-ylpiperazin-1-yl)ethanone;hydrochloride (CID 120730025) is 2-propan-2-ylsulfonyl-1-(2-pyridin-3-ylpiperazin-1-yl)ethanone;hydrochloride.
What is the SMILES notation for 2-propan-2-ylsulfonyl-1-(2-pyridin-3-ylpiperazin-1-yl)ethanone;hydrochloride?
The canonical SMILES for 2-propan-2-ylsulfonyl-1-(2-pyridin-3-ylpiperazin-1-yl)ethanone;hydrochloride is CC(C)S(=O)(=O)CC(=O)N1CCNCC1c1cccnc1.Cl.
What is the InChIKey of 2-propan-2-ylsulfonyl-1-(2-pyridin-3-ylpiperazin-1-yl)ethanone;hydrochloride?
The InChIKey is QNRIYGCTVRHMJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3S.ClH/c1-11(2)21(19,20)10-14(18)17-7-6-16-9-13(17)12-4-3-5-15-8-12;/h3-5,8,11,13,16H,6-7,9-10H2,1-2H3;1H.
What are the key properties of 2-propan-2-ylsulfonyl-1-(2-pyridin-3-ylpiperazin-1-yl)ethanone;hydrochloride?
2-propan-2-ylsulfonyl-1-(2-pyridin-3-ylpiperazin-1-yl)ethanone;hydrochloride has a molecular weight of 347.87 g/mol, XLogP of 0.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-ylsulfonyl-1-(2-pyridin-3-ylpiperazin-1-yl)ethanone;hydrochloride is sourced from PubChem (CID 120730025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).