4-(5-ethylthiophen-2-yl)sulfonyl-3,3-dimethylpiperazin-2-one

C12H18N2O3S2 — CID 63605722

IUPAC4-(5-ethylthiophen-2-yl)sulfonyl-3,3-dimethylpiperazin-2-one
SMILESCCc1ccc(S(=O)(=O)N2CCNC(=O)C2(C)C)s1
InChIInChI=1S/C12H18N2O3S2/c1-4-9-5-6-10(18-9)19(16,17)14-8-7-13-11(15)12(14,2)3/h5-6H,4,7-8H2,1-3H3,(H,13,15)
InChIKeyWDBKTBJXJPYICL-UHFFFAOYSA-N
MW302.42 g/mol
LogP1.21
Rot. Bonds3

About 4-(5-ethylthiophen-2-yl)sulfonyl-3,3-dimethylpiperazin-2-one

4-(5-ethylthiophen-2-yl)sulfonyl-3,3-dimethylpiperazin-2-one (PubChem CID 63605722) has the molecular formula C12H18N2O3S2 and a molecular weight of 302.42 g/mol. Its IUPAC name is 4-(5-ethylthiophen-2-yl)sulfonyl-3,3-dimethylpiperazin-2-one.

Molecular Properties

Compound Name4-(5-ethylthiophen-2-yl)sulfonyl-3,3-dimethylpiperazin-2-one
PubChem CID63605722
Molecular FormulaC12H18N2O3S2
Molecular Weight302.42 g/mol
Exact Mass302.08
IUPAC Name4-(5-ethylthiophen-2-yl)sulfonyl-3,3-dimethylpiperazin-2-one
SMILESCCc1ccc(S(=O)(=O)N2CCNC(=O)C2(C)C)s1
InChIInChI=1S/C12H18N2O3S2/c1-4-9-5-6-10(18-9)19(16,17)14-8-7-13-11(15)12(14,2)3/h5-6H,4,7-8H2,1-3H3,(H,13,15)
InChIKeyWDBKTBJXJPYICL-UHFFFAOYSA-N
XLogP1.21
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(5-ethylthiophen-2-yl)sulfonyl-3,3-dimethylpiperazin-2-one?
The IUPAC name of 4-(5-ethylthiophen-2-yl)sulfonyl-3,3-dimethylpiperazin-2-one (CID 63605722) is 4-(5-ethylthiophen-2-yl)sulfonyl-3,3-dimethylpiperazin-2-one.
What is the SMILES notation for 4-(5-ethylthiophen-2-yl)sulfonyl-3,3-dimethylpiperazin-2-one?
The canonical SMILES for 4-(5-ethylthiophen-2-yl)sulfonyl-3,3-dimethylpiperazin-2-one is CCc1ccc(S(=O)(=O)N2CCNC(=O)C2(C)C)s1.
What is the InChIKey of 4-(5-ethylthiophen-2-yl)sulfonyl-3,3-dimethylpiperazin-2-one?
The InChIKey is WDBKTBJXJPYICL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3S2/c1-4-9-5-6-10(18-9)19(16,17)14-8-7-13-11(15)12(14,2)3/h5-6H,4,7-8H2,1-3H3,(H,13,15).
What are the key properties of 4-(5-ethylthiophen-2-yl)sulfonyl-3,3-dimethylpiperazin-2-one?
4-(5-ethylthiophen-2-yl)sulfonyl-3,3-dimethylpiperazin-2-one has a molecular weight of 302.42 g/mol, XLogP of 1.21, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-ethylthiophen-2-yl)sulfonyl-3,3-dimethylpiperazin-2-one is sourced from PubChem (CID 63605722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).