2-(2,3-dihydro-1H-inden-1-yl)-1-[4-(2,5-dimethylthiophen-3-yl)sulfonylpiperazin-1-yl]ethanone

C21H26N2O3S2 — CID 86955690

IUPAC2-(2,3-dihydro-1H-inden-1-yl)-1-[4-(2,5-dimethylthiophen-3-yl)sulfonylpiperazin-1-yl]ethanone
SMILESCc1cc(S(=O)(=O)N2CCN(C(=O)CC3CCc4ccccc43)CC2)c(C)s1
InChIInChI=1S/C21H26N2O3S2/c1-15-13-20(16(2)27-15)28(25,26)23-11-9-22(10-12-23)21(24)14-18-8-7-17-5-3-4-6-19(17)18/h3-6,13,18H,7-12,14H2,1-2H3
InChIKeyFWUYSRYZRUAHFU-UHFFFAOYSA-N
MW418.58 g/mol
LogP3.32
Rot. Bonds4

About 2-(2,3-dihydro-1H-inden-1-yl)-1-[4-(2,5-dimethylthiophen-3-yl)sulfonylpiperazin-1-yl]ethanone

2-(2,3-dihydro-1H-inden-1-yl)-1-[4-(2,5-dimethylthiophen-3-yl)sulfonylpiperazin-1-yl]ethanone (PubChem CID 86955690) has the molecular formula C21H26N2O3S2 and a molecular weight of 418.58 g/mol. Its IUPAC name is 2-(2,3-dihydro-1H-inden-1-yl)-1-[4-(2,5-dimethylthiophen-3-yl)sulfonylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2,3-dihydro-1H-inden-1-yl)-1-[4-(2,5-dimethylthiophen-3-yl)sulfonylpiperazin-1-yl]ethanone
PubChem CID86955690
Molecular FormulaC21H26N2O3S2
Molecular Weight418.58 g/mol
Exact Mass418.14
IUPAC Name2-(2,3-dihydro-1H-inden-1-yl)-1-[4-(2,5-dimethylthiophen-3-yl)sulfonylpiperazin-1-yl]ethanone
SMILESCc1cc(S(=O)(=O)N2CCN(C(=O)CC3CCc4ccccc43)CC2)c(C)s1
InChIInChI=1S/C21H26N2O3S2/c1-15-13-20(16(2)27-15)28(25,26)23-11-9-22(10-12-23)21(24)14-18-8-7-17-5-3-4-6-19(17)18/h3-6,13,18H,7-12,14H2,1-2H3
InChIKeyFWUYSRYZRUAHFU-UHFFFAOYSA-N
XLogP3.32
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.58
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2,3-dihydro-1H-inden-1-yl)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)ethanone
CID 138809140
2-[4-[2-(2,3-dihydro-1H-inden-1-yl)acetyl]piperazin-1-yl]sulfonylbenzonitrile
CID 86955326
2-(2,3-dihydro-1H-inden-1-yl)-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethanone
CID 86955286
1-[4-(adamantane-1-carbonyl)piperazin-1-yl]-2-(2,3-dihydro-1H-inden-1-yl)ethanone
CID 86955427
4-amino-1-[4-(2,5-dimethylthiophen-3-yl)sulfonylpiperazin-1-yl]butan-1-one;hydrochloride
CID 119307459
2-cyclohexyl-1-[4-[2-(2,3-dihydro-1H-inden-1-yl)acetyl]piperazin-1-yl]ethanone
CID 86955748
2-(2,3-dihydro-1H-inden-1-yl)-1-[4-(4-methylphenyl)-1,4-diazepan-1-yl]ethanone
CID 86955627
1-[4-(2,5-dimethylthiophen-3-yl)sulfonylpiperazin-1-yl]-2-naphthalen-2-yloxyethanone
CID 60592066
3-[1-(2,5-dimethylthiophen-3-yl)sulfonylpiperidin-4-yl]propanoic acid
CID 62218191
2-amino-1-[4-(2,5-dimethylthiophen-3-yl)sulfonylpiperazin-1-yl]-2-phenylethanone
CID 119307450
[4-(2,5-dimethylthiophen-3-yl)sulfonylpiperazin-1-yl]-(oxiran-2-yl)methanone
CID 154879885
2-[(1S)-2,3-dihydro-1H-inden-1-yl]-1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)ethanone
CID 97124240

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1H-inden-1-yl)-1-[4-(2,5-dimethylthiophen-3-yl)sulfonylpiperazin-1-yl]ethanone?
The IUPAC name of 2-(2,3-dihydro-1H-inden-1-yl)-1-[4-(2,5-dimethylthiophen-3-yl)sulfonylpiperazin-1-yl]ethanone (CID 86955690) is 2-(2,3-dihydro-1H-inden-1-yl)-1-[4-(2,5-dimethylthiophen-3-yl)sulfonylpiperazin-1-yl]ethanone.
What is the SMILES notation for 2-(2,3-dihydro-1H-inden-1-yl)-1-[4-(2,5-dimethylthiophen-3-yl)sulfonylpiperazin-1-yl]ethanone?
The canonical SMILES for 2-(2,3-dihydro-1H-inden-1-yl)-1-[4-(2,5-dimethylthiophen-3-yl)sulfonylpiperazin-1-yl]ethanone is Cc1cc(S(=O)(=O)N2CCN(C(=O)CC3CCc4ccccc43)CC2)c(C)s1.
What is the InChIKey of 2-(2,3-dihydro-1H-inden-1-yl)-1-[4-(2,5-dimethylthiophen-3-yl)sulfonylpiperazin-1-yl]ethanone?
The InChIKey is FWUYSRYZRUAHFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3S2/c1-15-13-20(16(2)27-15)28(25,26)23-11-9-22(10-12-23)21(24)14-18-8-7-17-5-3-4-6-19(17)18/h3-6,13,18H,7-12,14H2,1-2H3.
What are the key properties of 2-(2,3-dihydro-1H-inden-1-yl)-1-[4-(2,5-dimethylthiophen-3-yl)sulfonylpiperazin-1-yl]ethanone?
2-(2,3-dihydro-1H-inden-1-yl)-1-[4-(2,5-dimethylthiophen-3-yl)sulfonylpiperazin-1-yl]ethanone has a molecular weight of 418.58 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1H-inden-1-yl)-1-[4-(2,5-dimethylthiophen-3-yl)sulfonylpiperazin-1-yl]ethanone is sourced from PubChem (CID 86955690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).