(2R)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-1-(4-ethylpiperazin-4-ium-1-yl)propan-1-one

C21H36N4O3S+2 — CID 8744360

IUPAC(2R)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-1-(4-ethylpiperazin-4-ium-1-yl)propan-1-one
SMILESCC[NH+]1CCN(C(=O)[C@@H](C)[NH+]2CCN(S(=O)(=O)c3cc(C)ccc3C)CC2)CC1
InChIInChI=1S/C21H34N4O3S/c1-5-22-8-10-24(11-9-22)21(26)19(4)23-12-14-25(15-13-23)29(27,28)20-16-17(2)6-7-18(20)3/h6-7,16,19H,5,8-15H2,1-4H3/p+2/t19-/m1/s1
InChIKeyCCRDQOOPPONYFB-LJQANCHMSA-P
MW424.61 g/mol
LogP-1.67
Rot. Bonds5

About (2R)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-1-(4-ethylpiperazin-4-ium-1-yl)propan-1-one

(2R)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-1-(4-ethylpiperazin-4-ium-1-yl)propan-1-one (PubChem CID 8744360) has the molecular formula C21H36N4O3S+2 and a molecular weight of 424.61 g/mol. Its IUPAC name is (2R)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-1-(4-ethylpiperazin-4-ium-1-yl)propan-1-one.

Molecular Properties

Compound Name(2R)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-1-(4-ethylpiperazin-4-ium-1-yl)propan-1-one
PubChem CID8744360
Molecular FormulaC21H36N4O3S+2
Molecular Weight424.61 g/mol
Exact Mass424.25
IUPAC Name(2R)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-1-(4-ethylpiperazin-4-ium-1-yl)propan-1-one
SMILESCC[NH+]1CCN(C(=O)[C@@H](C)[NH+]2CCN(S(=O)(=O)c3cc(C)ccc3C)CC2)CC1
InChIInChI=1S/C21H34N4O3S/c1-5-22-8-10-24(11-9-22)21(26)19(4)23-12-14-25(15-13-23)29(27,28)20-16-17(2)6-7-18(20)3/h6-7,16,19H,5,8-15H2,1-4H3/p+2/t19-/m1/s1
InChIKeyCCRDQOOPPONYFB-LJQANCHMSA-P
XLogP-1.67
TPSA66.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.61
LogP ≤ 5-1.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-1-(4-ethylpiperazin-4-ium-1-yl)propan-1-one
CID 8758076
(4-ethylpiperazin-4-ium-1-yl)-(4-methyl-3-piperidin-1-ylsulfonylphenyl)methanone
CID 2336694
(2R)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-phenylpropanamide
CID 8512316
2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-(2-methylpropyl)acetamide
CID 8744691
(2S)-2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]propanamide
CID 8730579
(2S)-3-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-2-methylpropanenitrile
CID 8694176
2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-1-(4-methylpiperidin-1-yl)ethanone
CID 8744611
N-(2,5-dichlorophenyl)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 2088229
1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 110817309
(2,5-dichlorophenyl)-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 27514595
N-[(2S)-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]acetamide
CID 7979878
(2S)-2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-(4-ethylphenyl)propanamide
CID 2407586

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-1-(4-ethylpiperazin-4-ium-1-yl)propan-1-one?
The IUPAC name of (2R)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-1-(4-ethylpiperazin-4-ium-1-yl)propan-1-one (CID 8744360) is (2R)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-1-(4-ethylpiperazin-4-ium-1-yl)propan-1-one.
What is the SMILES notation for (2R)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-1-(4-ethylpiperazin-4-ium-1-yl)propan-1-one?
The canonical SMILES for (2R)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-1-(4-ethylpiperazin-4-ium-1-yl)propan-1-one is CC[NH+]1CCN(C(=O)[C@@H](C)[NH+]2CCN(S(=O)(=O)c3cc(C)ccc3C)CC2)CC1.
What is the InChIKey of (2R)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-1-(4-ethylpiperazin-4-ium-1-yl)propan-1-one?
The InChIKey is CCRDQOOPPONYFB-LJQANCHMSA-P. The full InChI is InChI=1S/C21H34N4O3S/c1-5-22-8-10-24(11-9-22)21(26)19(4)23-12-14-25(15-13-23)29(27,28)20-16-17(2)6-7-18(20)3/h6-7,16,19H,5,8-15H2,1-4H3/p+2/t19-/m1/s1.
What are the key properties of (2R)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-1-(4-ethylpiperazin-4-ium-1-yl)propan-1-one?
(2R)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-1-(4-ethylpiperazin-4-ium-1-yl)propan-1-one has a molecular weight of 424.61 g/mol, XLogP of -1.67, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-1-(4-ethylpiperazin-4-ium-1-yl)propan-1-one is sourced from PubChem (CID 8744360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).