4-(azepan-1-ylsulfonyl)-3,3-dimethylpiperazin-2-one

C12H23N3O3S — CID 63605726

IUPAC4-(azepan-1-ylsulfonyl)-3,3-dimethylpiperazin-2-one
SMILESCC1(C)C(=O)NCCN1S(=O)(=O)N1CCCCCC1
InChIInChI=1S/C12H23N3O3S/c1-12(2)11(16)13-7-10-15(12)19(17,18)14-8-5-3-4-6-9-14/h3-10H2,1-2H3,(H,13,16)
InChIKeyQOROEVAVBKDBTR-UHFFFAOYSA-N
MW289.40 g/mol
LogP0.32
Rot. Bonds2

About 4-(azepan-1-ylsulfonyl)-3,3-dimethylpiperazin-2-one

4-(azepan-1-ylsulfonyl)-3,3-dimethylpiperazin-2-one (PubChem CID 63605726) has the molecular formula C12H23N3O3S and a molecular weight of 289.40 g/mol. Its IUPAC name is 4-(azepan-1-ylsulfonyl)-3,3-dimethylpiperazin-2-one.

Molecular Properties

Compound Name4-(azepan-1-ylsulfonyl)-3,3-dimethylpiperazin-2-one
PubChem CID63605726
Molecular FormulaC12H23N3O3S
Molecular Weight289.40 g/mol
Exact Mass289.15
IUPAC Name4-(azepan-1-ylsulfonyl)-3,3-dimethylpiperazin-2-one
SMILESCC1(C)C(=O)NCCN1S(=O)(=O)N1CCCCCC1
InChIInChI=1S/C12H23N3O3S/c1-12(2)11(16)13-7-10-15(12)19(17,18)14-8-5-3-4-6-9-14/h3-10H2,1-2H3,(H,13,16)
InChIKeyQOROEVAVBKDBTR-UHFFFAOYSA-N
XLogP0.32
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-ylsulfonyl)-3,3-dimethylpiperazin-2-one?
The IUPAC name of 4-(azepan-1-ylsulfonyl)-3,3-dimethylpiperazin-2-one (CID 63605726) is 4-(azepan-1-ylsulfonyl)-3,3-dimethylpiperazin-2-one.
What is the SMILES notation for 4-(azepan-1-ylsulfonyl)-3,3-dimethylpiperazin-2-one?
The canonical SMILES for 4-(azepan-1-ylsulfonyl)-3,3-dimethylpiperazin-2-one is CC1(C)C(=O)NCCN1S(=O)(=O)N1CCCCCC1.
What is the InChIKey of 4-(azepan-1-ylsulfonyl)-3,3-dimethylpiperazin-2-one?
The InChIKey is QOROEVAVBKDBTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O3S/c1-12(2)11(16)13-7-10-15(12)19(17,18)14-8-5-3-4-6-9-14/h3-10H2,1-2H3,(H,13,16).
What are the key properties of 4-(azepan-1-ylsulfonyl)-3,3-dimethylpiperazin-2-one?
4-(azepan-1-ylsulfonyl)-3,3-dimethylpiperazin-2-one has a molecular weight of 289.40 g/mol, XLogP of 0.32, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-ylsulfonyl)-3,3-dimethylpiperazin-2-one is sourced from PubChem (CID 63605726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).