1-piperazin-1-yl-3-(4-pyridin-3-ylsulfonylpiperazin-1-yl)propan-1-one;dihydrochloride

C16H27Cl2N5O3S — CID 120982459

IUPAC1-piperazin-1-yl-3-(4-pyridin-3-ylsulfonylpiperazin-1-yl)propan-1-one;dihydrochloride
SMILESCl.Cl.O=C(CCN1CCN(S(=O)(=O)c2cccnc2)CC1)N1CCNCC1
InChIInChI=1S/C16H25N5O3S.2ClH/c22-16(20-8-5-17-6-9-20)3-7-19-10-12-21(13-11-19)25(23,24)15-2-1-4-18-14-15;;/h1-2,4,14,17H,3,5-13H2;2*1H
InChIKeyOEEQVHJUXNANFZ-UHFFFAOYSA-N
MW440.40 g/mol
LogP0.05
Rot. Bonds5

About 1-piperazin-1-yl-3-(4-pyridin-3-ylsulfonylpiperazin-1-yl)propan-1-one;dihydrochloride

1-piperazin-1-yl-3-(4-pyridin-3-ylsulfonylpiperazin-1-yl)propan-1-one;dihydrochloride (PubChem CID 120982459) has the molecular formula C16H27Cl2N5O3S and a molecular weight of 440.40 g/mol. Its IUPAC name is 1-piperazin-1-yl-3-(4-pyridin-3-ylsulfonylpiperazin-1-yl)propan-1-one;dihydrochloride.

Molecular Properties

Compound Name1-piperazin-1-yl-3-(4-pyridin-3-ylsulfonylpiperazin-1-yl)propan-1-one;dihydrochloride
PubChem CID120982459
Molecular FormulaC16H27Cl2N5O3S
Molecular Weight440.40 g/mol
Exact Mass439.12
IUPAC Name1-piperazin-1-yl-3-(4-pyridin-3-ylsulfonylpiperazin-1-yl)propan-1-one;dihydrochloride
SMILESCl.Cl.O=C(CCN1CCN(S(=O)(=O)c2cccnc2)CC1)N1CCNCC1
InChIInChI=1S/C16H25N5O3S.2ClH/c22-16(20-8-5-17-6-9-20)3-7-19-10-12-21(13-11-19)25(23,24)15-2-1-4-18-14-15;;/h1-2,4,14,17H,3,5-13H2;2*1H
InChIKeyOEEQVHJUXNANFZ-UHFFFAOYSA-N
XLogP0.05
TPSA85.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.40
LogP ≤ 50.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 55824192
3-(2,3-dichlorophenyl)-1-(4-pyridin-3-ylsulfonylpiperazin-1-yl)propan-1-one
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CID 120980697
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CID 63239500
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N-[3-oxo-3-(4-pyridin-3-ylsulfonylpiperazin-1-yl)propyl]naphthalene-2-carboxamide
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N-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-N-methylpyridine-3-sulfonamide
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3-(4-benzylpiperazin-1-yl)-1-piperazin-1-ylpropan-1-one;dihydrochloride
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Frequently Asked Questions

What is the IUPAC name of 1-piperazin-1-yl-3-(4-pyridin-3-ylsulfonylpiperazin-1-yl)propan-1-one;dihydrochloride?
The IUPAC name of 1-piperazin-1-yl-3-(4-pyridin-3-ylsulfonylpiperazin-1-yl)propan-1-one;dihydrochloride (CID 120982459) is 1-piperazin-1-yl-3-(4-pyridin-3-ylsulfonylpiperazin-1-yl)propan-1-one;dihydrochloride.
What is the SMILES notation for 1-piperazin-1-yl-3-(4-pyridin-3-ylsulfonylpiperazin-1-yl)propan-1-one;dihydrochloride?
The canonical SMILES for 1-piperazin-1-yl-3-(4-pyridin-3-ylsulfonylpiperazin-1-yl)propan-1-one;dihydrochloride is Cl.Cl.O=C(CCN1CCN(S(=O)(=O)c2cccnc2)CC1)N1CCNCC1.
What is the InChIKey of 1-piperazin-1-yl-3-(4-pyridin-3-ylsulfonylpiperazin-1-yl)propan-1-one;dihydrochloride?
The InChIKey is OEEQVHJUXNANFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N5O3S.2ClH/c22-16(20-8-5-17-6-9-20)3-7-19-10-12-21(13-11-19)25(23,24)15-2-1-4-18-14-15;;/h1-2,4,14,17H,3,5-13H2;2*1H.
What are the key properties of 1-piperazin-1-yl-3-(4-pyridin-3-ylsulfonylpiperazin-1-yl)propan-1-one;dihydrochloride?
1-piperazin-1-yl-3-(4-pyridin-3-ylsulfonylpiperazin-1-yl)propan-1-one;dihydrochloride has a molecular weight of 440.40 g/mol, XLogP of 0.05, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-piperazin-1-yl-3-(4-pyridin-3-ylsulfonylpiperazin-1-yl)propan-1-one;dihydrochloride is sourced from PubChem (CID 120982459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).