[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-(5-ethyl-4-methylthiophen-2-yl)methanone

C20H26N2O3S2 — CID 9327033

IUPAC[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-(5-ethyl-4-methylthiophen-2-yl)methanone
SMILESCCc1sc(C(=O)N2CCN(S(=O)(=O)c3ccc(C)c(C)c3)CC2)cc1C
InChIInChI=1S/C20H26N2O3S2/c1-5-18-16(4)13-19(26-18)20(23)21-8-10-22(11-9-21)27(24,25)17-7-6-14(2)15(3)12-17/h6-7,12-13H,5,8-11H2,1-4H3
InChIKeyHLMLZOCYEWNZSJ-UHFFFAOYSA-N
MW406.57 g/mol
LogP3.38
Rot. Bonds4

About [4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-(5-ethyl-4-methylthiophen-2-yl)methanone

[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-(5-ethyl-4-methylthiophen-2-yl)methanone (PubChem CID 9327033) has the molecular formula C20H26N2O3S2 and a molecular weight of 406.57 g/mol. Its IUPAC name is [4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-(5-ethyl-4-methylthiophen-2-yl)methanone.

Molecular Properties

Compound Name[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-(5-ethyl-4-methylthiophen-2-yl)methanone
PubChem CID9327033
Molecular FormulaC20H26N2O3S2
Molecular Weight406.57 g/mol
Exact Mass406.14
IUPAC Name[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-(5-ethyl-4-methylthiophen-2-yl)methanone
SMILESCCc1sc(C(=O)N2CCN(S(=O)(=O)c3ccc(C)c(C)c3)CC2)cc1C
InChIInChI=1S/C20H26N2O3S2/c1-5-18-16(4)13-19(26-18)20(23)21-8-10-22(11-9-21)27(24,25)17-7-6-14(2)15(3)12-17/h6-7,12-13H,5,8-11H2,1-4H3
InChIKeyHLMLZOCYEWNZSJ-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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Related Compounds

(5-ethyl-4-methylthiophen-2-yl)-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 24543644
N,N-diethyl-4-(5-ethyl-4-methylthiophene-2-carbonyl)piperazine-1-sulfonamide
CID 55528101
1-[4-(5-ethyl-4-methylthiophene-2-carbonyl)piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 134057870
4-[4-(4,5-dimethylthiophene-2-carbonyl)piperazin-1-yl]sulfonylbenzonitrile
CID 33276974
(4-ethyl-5-propylthiophen-2-yl)-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methanone
CID 26260997
[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
CID 110646062
(2,4-dichlorophenyl)-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 27562835
(3-aminophenyl)-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 119678940
(3,6-dichloro-1-benzothiophen-2-yl)-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 22772714
1-(3,4-dimethylphenyl)sulfonyl-4-ethylsulfonyl-1,4-diazepane
CID 110799629
5-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-5-oxopentanoic acid
CID 6468063
N-[5-[4-(3,4-dimethylphenyl)sulfonylpiperazine-1-carbonyl]-4-methylthiophen-2-yl]cyclopropanecarboxamide
CID 26052004

Frequently Asked Questions

What is the IUPAC name of [4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-(5-ethyl-4-methylthiophen-2-yl)methanone?
The IUPAC name of [4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-(5-ethyl-4-methylthiophen-2-yl)methanone (CID 9327033) is [4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-(5-ethyl-4-methylthiophen-2-yl)methanone.
What is the SMILES notation for [4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-(5-ethyl-4-methylthiophen-2-yl)methanone?
The canonical SMILES for [4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-(5-ethyl-4-methylthiophen-2-yl)methanone is CCc1sc(C(=O)N2CCN(S(=O)(=O)c3ccc(C)c(C)c3)CC2)cc1C.
What is the InChIKey of [4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-(5-ethyl-4-methylthiophen-2-yl)methanone?
The InChIKey is HLMLZOCYEWNZSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O3S2/c1-5-18-16(4)13-19(26-18)20(23)21-8-10-22(11-9-21)27(24,25)17-7-6-14(2)15(3)12-17/h6-7,12-13H,5,8-11H2,1-4H3.
What are the key properties of [4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-(5-ethyl-4-methylthiophen-2-yl)methanone?
[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-(5-ethyl-4-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-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-(5-ethyl-4-methylthiophen-2-yl)methanone is sourced from PubChem (CID 9327033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).