[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-(4-ethyl-5-methylthiophen-2-yl)methanone

C20H26N2O3S2 — CID 7809159

IUPAC[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-(4-ethyl-5-methylthiophen-2-yl)methanone
SMILESCCc1cc(C(=O)N2CCN(S(=O)(=O)c3cc(C)ccc3C)CC2)sc1C
InChIInChI=1S/C20H26N2O3S2/c1-5-17-13-18(26-16(17)4)20(23)21-8-10-22(11-9-21)27(24,25)19-12-14(2)6-7-15(19)3/h6-7,12-13H,5,8-11H2,1-4H3
InChIKeyUEMAGIQANDMURL-UHFFFAOYSA-N
MW406.57 g/mol
LogP3.38
Rot. Bonds4

About [4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-(4-ethyl-5-methylthiophen-2-yl)methanone

[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-(4-ethyl-5-methylthiophen-2-yl)methanone (PubChem CID 7809159) has the molecular formula C20H26N2O3S2 and a molecular weight of 406.57 g/mol. Its IUPAC name is [4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-(4-ethyl-5-methylthiophen-2-yl)methanone.

Molecular Properties

Compound Name[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-(4-ethyl-5-methylthiophen-2-yl)methanone
PubChem CID7809159
Molecular FormulaC20H26N2O3S2
Molecular Weight406.57 g/mol
Exact Mass406.14
IUPAC Name[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-(4-ethyl-5-methylthiophen-2-yl)methanone
SMILESCCc1cc(C(=O)N2CCN(S(=O)(=O)c3cc(C)ccc3C)CC2)sc1C
InChIInChI=1S/C20H26N2O3S2/c1-5-17-13-18(26-16(17)4)20(23)21-8-10-22(11-9-21)27(24,25)19-12-14(2)6-7-15(19)3/h6-7,12-13H,5,8-11H2,1-4H3
InChIKeyUEMAGIQANDMURL-UHFFFAOYSA-N
XLogP3.38
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.57
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-(4-ethyl-5-methylthiophen-2-yl)methanone?
The IUPAC name of [4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-(4-ethyl-5-methylthiophen-2-yl)methanone (CID 7809159) is [4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-(4-ethyl-5-methylthiophen-2-yl)methanone.
What is the SMILES notation for [4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-(4-ethyl-5-methylthiophen-2-yl)methanone?
The canonical SMILES for [4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-(4-ethyl-5-methylthiophen-2-yl)methanone is CCc1cc(C(=O)N2CCN(S(=O)(=O)c3cc(C)ccc3C)CC2)sc1C.
What is the InChIKey of [4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-(4-ethyl-5-methylthiophen-2-yl)methanone?
The InChIKey is UEMAGIQANDMURL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O3S2/c1-5-17-13-18(26-16(17)4)20(23)21-8-10-22(11-9-21)27(24,25)19-12-14(2)6-7-15(19)3/h6-7,12-13H,5,8-11H2,1-4H3.
What are the key properties of [4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-(4-ethyl-5-methylthiophen-2-yl)methanone?
[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-(4-ethyl-5-methylthiophen-2-yl)methanone has a molecular weight of 406.57 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-(4-ethyl-5-methylthiophen-2-yl)methanone is sourced from PubChem (CID 7809159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).