2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-N-methylacetamide

C13H26N4O3S — CID 41312029

IUPAC2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-N-methylacetamide
SMILESCNC(=O)CN1CCN(S(=O)(=O)N2CCCCCC2)CC1
InChIInChI=1S/C13H26N4O3S/c1-14-13(18)12-15-8-10-17(11-9-15)21(19,20)16-6-4-2-3-5-7-16/h2-12H2,1H3,(H,14,18)
InChIKeyUFBLOJOYBMQMKU-UHFFFAOYSA-N
MW318.44 g/mol
LogP-0.53
Rot. Bonds4

About 2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-N-methylacetamide

2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-N-methylacetamide (PubChem CID 41312029) has the molecular formula C13H26N4O3S and a molecular weight of 318.44 g/mol. Its IUPAC name is 2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-N-methylacetamide
PubChem CID41312029
Molecular FormulaC13H26N4O3S
Molecular Weight318.44 g/mol
Exact Mass318.17
IUPAC Name2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-N-methylacetamide
SMILESCNC(=O)CN1CCN(S(=O)(=O)N2CCCCCC2)CC1
InChIInChI=1S/C13H26N4O3S/c1-14-13(18)12-15-8-10-17(11-9-15)21(19,20)16-6-4-2-3-5-7-16/h2-12H2,1H3,(H,14,18)
InChIKeyUFBLOJOYBMQMKU-UHFFFAOYSA-N
XLogP-0.53
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 5-0.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[azepan-1-ylsulfonyl(ethyl)amino]-N-propan-2-ylacetamide
CID 16589538
2-[azepan-1-ylsulfonyl(ethyl)amino]-N-methylacetamide
CID 37563608
2-[ethyl(piperidin-1-ylsulfonyl)amino]-N-methylacetamide
CID 37563669
2-[ethyl-(2-methylpiperidin-1-yl)sulfonylamino]-N-propan-2-ylacetamide
CID 42955123
1-(Piperazin-1-ylacetyl)azepane
CID 7131459
4-[2-(Azepan-1-yl)-2-oxoethyl]piperazin-2-one
CID 24428079
N-cyclohexyl-2-[4-(dimethylsulfamoyl)piperazin-1-yl]acetamide
CID 1442490
2-(azepan-1-ylsulfonylamino)-N-propylacetamide
CID 18148474
1-(Azepan-1-yl)-2-piperazine-1,4-diium-1-ylethanone
CID 7131458
4-(Azepan-1-ylsulfonyl)piperazin-2-one
CID 16589539
2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-N-cyclohexylacetamide
CID 16599067
2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-N-(2-methylpropyl)acetamide
CID 16599118

Frequently Asked Questions

What is the IUPAC name of 2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-N-methylacetamide?
The IUPAC name of 2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-N-methylacetamide (CID 41312029) is 2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-N-methylacetamide.
What is the SMILES notation for 2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-N-methylacetamide?
The canonical SMILES for 2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-N-methylacetamide is CNC(=O)CN1CCN(S(=O)(=O)N2CCCCCC2)CC1.
What is the InChIKey of 2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-N-methylacetamide?
The InChIKey is UFBLOJOYBMQMKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N4O3S/c1-14-13(18)12-15-8-10-17(11-9-15)21(19,20)16-6-4-2-3-5-7-16/h2-12H2,1H3,(H,14,18).
What are the key properties of 2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-N-methylacetamide?
2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-N-methylacetamide has a molecular weight of 318.44 g/mol, XLogP of -0.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-N-methylacetamide is sourced from PubChem (CID 41312029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).