1-(3-ethyl-4-methylpiperazin-1-yl)sulfonyl-1,4-diazepane

C12H26N4O2S — CID 55217738

IUPAC1-(3-ethyl-4-methylpiperazin-1-yl)sulfonyl-1,4-diazepane
SMILESCCC1CN(S(=O)(=O)N2CCCNCC2)CCN1C
InChIInChI=1S/C12H26N4O2S/c1-3-12-11-16(10-9-14(12)2)19(17,18)15-7-4-5-13-6-8-15/h12-13H,3-11H2,1-2H3
InChIKeyVWHDQNZZUFTRBE-UHFFFAOYSA-N
MW290.43 g/mol
LogP-0.45
Rot. Bonds3

About 1-(3-ethyl-4-methylpiperazin-1-yl)sulfonyl-1,4-diazepane

1-(3-ethyl-4-methylpiperazin-1-yl)sulfonyl-1,4-diazepane (PubChem CID 55217738) has the molecular formula C12H26N4O2S and a molecular weight of 290.43 g/mol. Its IUPAC name is 1-(3-ethyl-4-methylpiperazin-1-yl)sulfonyl-1,4-diazepane.

Molecular Properties

Compound Name1-(3-ethyl-4-methylpiperazin-1-yl)sulfonyl-1,4-diazepane
PubChem CID55217738
Molecular FormulaC12H26N4O2S
Molecular Weight290.43 g/mol
Exact Mass290.18
IUPAC Name1-(3-ethyl-4-methylpiperazin-1-yl)sulfonyl-1,4-diazepane
SMILESCCC1CN(S(=O)(=O)N2CCCNCC2)CCN1C
InChIInChI=1S/C12H26N4O2S/c1-3-12-11-16(10-9-14(12)2)19(17,18)15-7-4-5-13-6-8-15/h12-13H,3-11H2,1-2H3
InChIKeyVWHDQNZZUFTRBE-UHFFFAOYSA-N
XLogP-0.45
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 5-0.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-methylpiperazin-1-yl)sulfonyl-1,4-diazepane
CID 28746723
1,2-dimethyl-4-piperazin-1-ylsulfonylpiperazine
CID 63608690
3-(1,4-diazepan-1-ylsulfonyl)-9-methyl-3,9-diazabicyclo[4.2.1]nonane
CID 79174228
1-(4-propylpiperidin-1-yl)sulfonyl-1,4-diazepane
CID 62199444
1-(4-cyclopropylpiperazin-1-yl)sulfonyl-1,4-diazepane
CID 61441412
1-(3-methylpiperidin-1-yl)sulfonylpiperazine;hydrochloride
CID 119961883
1-(3-piperidin-1-ylpyrrolidin-1-yl)sulfonyl-1,4-diazepane
CID 63170432
2-(1,4-diazepan-1-yl)-1-(3-ethyl-4-methylpiperazin-1-yl)ethanone
CID 63635976
1-(2-methoxyethyl)-4-piperazin-1-ylsulfonyl-1,4-diazepane
CID 61254572
1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylpiperazine
CID 28775925
1-(1-piperazin-1-ylsulfonylpyrrolidin-3-yl)ethanol
CID 112626102
4-(1,4-diazepan-1-ylsulfonyl)morpholine;hydrochloride
CID 22707010

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethyl-4-methylpiperazin-1-yl)sulfonyl-1,4-diazepane?
The IUPAC name of 1-(3-ethyl-4-methylpiperazin-1-yl)sulfonyl-1,4-diazepane (CID 55217738) is 1-(3-ethyl-4-methylpiperazin-1-yl)sulfonyl-1,4-diazepane.
What is the SMILES notation for 1-(3-ethyl-4-methylpiperazin-1-yl)sulfonyl-1,4-diazepane?
The canonical SMILES for 1-(3-ethyl-4-methylpiperazin-1-yl)sulfonyl-1,4-diazepane is CCC1CN(S(=O)(=O)N2CCCNCC2)CCN1C.
What is the InChIKey of 1-(3-ethyl-4-methylpiperazin-1-yl)sulfonyl-1,4-diazepane?
The InChIKey is VWHDQNZZUFTRBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N4O2S/c1-3-12-11-16(10-9-14(12)2)19(17,18)15-7-4-5-13-6-8-15/h12-13H,3-11H2,1-2H3.
What are the key properties of 1-(3-ethyl-4-methylpiperazin-1-yl)sulfonyl-1,4-diazepane?
1-(3-ethyl-4-methylpiperazin-1-yl)sulfonyl-1,4-diazepane has a molecular weight of 290.43 g/mol, XLogP of -0.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethyl-4-methylpiperazin-1-yl)sulfonyl-1,4-diazepane is sourced from PubChem (CID 55217738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).