2-[5-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonylthiophen-2-yl]-1-pyrrolidin-1-ylethanone

C22H29N3O3S2 — CID 53067924

IUPAC2-[5-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonylthiophen-2-yl]-1-pyrrolidin-1-ylethanone
SMILESCc1ccc(C)c(N2CCN(S(=O)(=O)c3ccc(CC(=O)N4CCCC4)s3)CC2)c1
InChIInChI=1S/C22H29N3O3S2/c1-17-5-6-18(2)20(15-17)23-11-13-25(14-12-23)30(27,28)22-8-7-19(29-22)16-21(26)24-9-3-4-10-24/h5-8,15H,3-4,9-14,16H2,1-2H3
InChIKeyOQHDOJIRNBYMGK-UHFFFAOYSA-N
MW447.63 g/mol
LogP3.04
Rot. Bonds5

About 2-[5-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonylthiophen-2-yl]-1-pyrrolidin-1-ylethanone

2-[5-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonylthiophen-2-yl]-1-pyrrolidin-1-ylethanone (PubChem CID 53067924) has the molecular formula C22H29N3O3S2 and a molecular weight of 447.63 g/mol. Its IUPAC name is 2-[5-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonylthiophen-2-yl]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[5-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonylthiophen-2-yl]-1-pyrrolidin-1-ylethanone
PubChem CID53067924
Molecular FormulaC22H29N3O3S2
Molecular Weight447.63 g/mol
Exact Mass447.17
IUPAC Name2-[5-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonylthiophen-2-yl]-1-pyrrolidin-1-ylethanone
SMILESCc1ccc(C)c(N2CCN(S(=O)(=O)c3ccc(CC(=O)N4CCCC4)s3)CC2)c1
InChIInChI=1S/C22H29N3O3S2/c1-17-5-6-18(2)20(15-17)23-11-13-25(14-12-23)30(27,28)22-8-7-19(29-22)16-21(26)24-9-3-4-10-24/h5-8,15H,3-4,9-14,16H2,1-2H3
InChIKeyOQHDOJIRNBYMGK-UHFFFAOYSA-N
XLogP3.04
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.63
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[5-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonylthiophen-2-yl]-1-piperidin-1-ylethanone
CID 53067977
2-[5-(azepan-1-ylsulfonyl)thiophen-2-yl]-1-piperidin-1-ylethanone
CID 53067970
1-(2,5-dimethylphenyl)-4-(4-methylphenyl)sulfonylpiperazine
CID 785540
1-(4-aminopiperidin-1-yl)-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)ethanone
CID 119375493
1-(2,5-dimethylphenyl)-4-(3-pyrrolidin-1-ylsulfonylphenyl)sulfonylpiperazine
CID 650477
N-(3,4-dimethylphenyl)-5-(2-oxo-2-piperidin-1-ylethyl)thiophene-2-sulfonamide
CID 53067981
1-[4-(2,5-dimethylphenyl)piperazin-1-yl]-2-(4-methylphenyl)ethanone
CID 113075462
1-(4,5-dibromothiophen-2-yl)sulfonyl-4-(2,5-dimethylphenyl)piperazine
CID 5003165
1-[4-(methylaminomethyl)piperidin-1-yl]-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)ethanone
CID 119545474
1-[4-(2,5-dimethylphenyl)piperazin-1-yl]-2-pyrrolidin-1-ylethanone
CID 71173381
1-(3-aminopiperidin-1-yl)-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)ethanone
CID 119379191
1-[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)ethanone
CID 55496650

Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonylthiophen-2-yl]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[5-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonylthiophen-2-yl]-1-pyrrolidin-1-ylethanone (CID 53067924) is 2-[5-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonylthiophen-2-yl]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[5-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonylthiophen-2-yl]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[5-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonylthiophen-2-yl]-1-pyrrolidin-1-ylethanone is Cc1ccc(C)c(N2CCN(S(=O)(=O)c3ccc(CC(=O)N4CCCC4)s3)CC2)c1.
What is the InChIKey of 2-[5-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonylthiophen-2-yl]-1-pyrrolidin-1-ylethanone?
The InChIKey is OQHDOJIRNBYMGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O3S2/c1-17-5-6-18(2)20(15-17)23-11-13-25(14-12-23)30(27,28)22-8-7-19(29-22)16-21(26)24-9-3-4-10-24/h5-8,15H,3-4,9-14,16H2,1-2H3.
What are the key properties of 2-[5-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonylthiophen-2-yl]-1-pyrrolidin-1-ylethanone?
2-[5-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonylthiophen-2-yl]-1-pyrrolidin-1-ylethanone has a molecular weight of 447.63 g/mol, XLogP of 3.04, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonylthiophen-2-yl]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 53067924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).