1-(2-methoxyethyl)-4-piperazin-1-ylsulfonyl-1,4-diazepane

C12H26N4O3S — CID 61254572

IUPAC1-(2-methoxyethyl)-4-piperazin-1-ylsulfonyl-1,4-diazepane
SMILESCOCCN1CCCN(S(=O)(=O)N2CCNCC2)CC1
InChIInChI=1S/C12H26N4O3S/c1-19-12-11-14-5-2-6-15(10-9-14)20(17,18)16-7-3-13-4-8-16/h13H,2-12H2,1H3
InChIKeyZWWMBHLUKWQCBE-UHFFFAOYSA-N
MW306.43 g/mol
LogP-1.21
Rot. Bonds5

About 1-(2-methoxyethyl)-4-piperazin-1-ylsulfonyl-1,4-diazepane

1-(2-methoxyethyl)-4-piperazin-1-ylsulfonyl-1,4-diazepane (PubChem CID 61254572) has the molecular formula C12H26N4O3S and a molecular weight of 306.43 g/mol. Its IUPAC name is 1-(2-methoxyethyl)-4-piperazin-1-ylsulfonyl-1,4-diazepane.

Molecular Properties

Compound Name1-(2-methoxyethyl)-4-piperazin-1-ylsulfonyl-1,4-diazepane
PubChem CID61254572
Molecular FormulaC12H26N4O3S
Molecular Weight306.43 g/mol
Exact Mass306.17
IUPAC Name1-(2-methoxyethyl)-4-piperazin-1-ylsulfonyl-1,4-diazepane
SMILESCOCCN1CCCN(S(=O)(=O)N2CCNCC2)CC1
InChIInChI=1S/C12H26N4O3S/c1-19-12-11-14-5-2-6-15(10-9-14)20(17,18)16-7-3-13-4-8-16/h13H,2-12H2,1H3
InChIKeyZWWMBHLUKWQCBE-UHFFFAOYSA-N
XLogP-1.21
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 5-1.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-(2-methoxyethyl)-4-piperazin-1-ylsulfonyl-1,4-diazepane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyethyl)-4-piperazin-1-ylsulfonyl-1,4-diazepane?
The IUPAC name of 1-(2-methoxyethyl)-4-piperazin-1-ylsulfonyl-1,4-diazepane (CID 61254572) is 1-(2-methoxyethyl)-4-piperazin-1-ylsulfonyl-1,4-diazepane.
What is the SMILES notation for 1-(2-methoxyethyl)-4-piperazin-1-ylsulfonyl-1,4-diazepane?
The canonical SMILES for 1-(2-methoxyethyl)-4-piperazin-1-ylsulfonyl-1,4-diazepane is COCCN1CCCN(S(=O)(=O)N2CCNCC2)CC1.
What is the InChIKey of 1-(2-methoxyethyl)-4-piperazin-1-ylsulfonyl-1,4-diazepane?
The InChIKey is ZWWMBHLUKWQCBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N4O3S/c1-19-12-11-14-5-2-6-15(10-9-14)20(17,18)16-7-3-13-4-8-16/h13H,2-12H2,1H3.
What are the key properties of 1-(2-methoxyethyl)-4-piperazin-1-ylsulfonyl-1,4-diazepane?
1-(2-methoxyethyl)-4-piperazin-1-ylsulfonyl-1,4-diazepane has a molecular weight of 306.43 g/mol, XLogP of -1.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyethyl)-4-piperazin-1-ylsulfonyl-1,4-diazepane is sourced from PubChem (CID 61254572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).