6-(4-ethylpiperazin-1-yl)sulfonyl-3,3-dimethylazepine

C14H23N3O2S — CID 91165967

IUPAC6-(4-ethylpiperazin-1-yl)sulfonyl-3,3-dimethylazepine
SMILESCCN1CCN(S(=O)(=O)C2=CN=CC(C)(C)C=C2)CC1
InChIInChI=1S/C14H23N3O2S/c1-4-16-7-9-17(10-8-16)20(18,19)13-5-6-14(2,3)12-15-11-13/h5-6,11-12H,4,7-10H2,1-3H3
InChIKeyIXERHAAPILOWKY-UHFFFAOYSA-N
MW297.42 g/mol
LogP1.46
Rot. Bonds3

About 6-(4-ethylpiperazin-1-yl)sulfonyl-3,3-dimethylazepine

6-(4-ethylpiperazin-1-yl)sulfonyl-3,3-dimethylazepine (PubChem CID 91165967) has the molecular formula C14H23N3O2S and a molecular weight of 297.42 g/mol. Its IUPAC name is 6-(4-ethylpiperazin-1-yl)sulfonyl-3,3-dimethylazepine.

Molecular Properties

Compound Name6-(4-ethylpiperazin-1-yl)sulfonyl-3,3-dimethylazepine
PubChem CID91165967
Molecular FormulaC14H23N3O2S
Molecular Weight297.42 g/mol
Exact Mass297.15
IUPAC Name6-(4-ethylpiperazin-1-yl)sulfonyl-3,3-dimethylazepine
SMILESCCN1CCN(S(=O)(=O)C2=CN=CC(C)(C)C=C2)CC1
InChIInChI=1S/C14H23N3O2S/c1-4-16-7-9-17(10-8-16)20(18,19)13-5-6-14(2,3)12-15-11-13/h5-6,11-12H,4,7-10H2,1-3H3
InChIKeyIXERHAAPILOWKY-UHFFFAOYSA-N
XLogP1.46
TPSA52.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.42
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(4-ethylpiperazin-1-yl)sulfonyl-3,3-dimethylazepine?
The IUPAC name of 6-(4-ethylpiperazin-1-yl)sulfonyl-3,3-dimethylazepine (CID 91165967) is 6-(4-ethylpiperazin-1-yl)sulfonyl-3,3-dimethylazepine.
What is the SMILES notation for 6-(4-ethylpiperazin-1-yl)sulfonyl-3,3-dimethylazepine?
The canonical SMILES for 6-(4-ethylpiperazin-1-yl)sulfonyl-3,3-dimethylazepine is CCN1CCN(S(=O)(=O)C2=CN=CC(C)(C)C=C2)CC1.
What is the InChIKey of 6-(4-ethylpiperazin-1-yl)sulfonyl-3,3-dimethylazepine?
The InChIKey is IXERHAAPILOWKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O2S/c1-4-16-7-9-17(10-8-16)20(18,19)13-5-6-14(2,3)12-15-11-13/h5-6,11-12H,4,7-10H2,1-3H3.
What are the key properties of 6-(4-ethylpiperazin-1-yl)sulfonyl-3,3-dimethylazepine?
6-(4-ethylpiperazin-1-yl)sulfonyl-3,3-dimethylazepine has a molecular weight of 297.42 g/mol, XLogP of 1.46, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-ethylpiperazin-1-yl)sulfonyl-3,3-dimethylazepine is sourced from PubChem (CID 91165967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).