1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone

C22H26N2O4S — CID 8640845

IUPAC1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone
SMILESCc1ccc(OCC(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)cc1
InChIInChI=1S/C22H26N2O4S/c1-17-5-8-20(9-6-17)28-16-22(25)23-11-13-24(14-12-23)29(26,27)21-10-7-18-3-2-4-19(18)15-21/h5-10,15H,2-4,11-14,16H2,1H3
InChIKeyXHVLCCNMLXBFPD-UHFFFAOYSA-N
MW414.53 g/mol
LogP2.40
Rot. Bonds5

About 1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone

1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone (PubChem CID 8640845) has the molecular formula C22H26N2O4S and a molecular weight of 414.53 g/mol. Its IUPAC name is 1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone.

Molecular Properties

Compound Name1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone
PubChem CID8640845
Molecular FormulaC22H26N2O4S
Molecular Weight414.53 g/mol
Exact Mass414.16
IUPAC Name1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone
SMILESCc1ccc(OCC(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)cc1
InChIInChI=1S/C22H26N2O4S/c1-17-5-8-20(9-6-17)28-16-22(25)23-11-13-24(14-12-23)29(26,27)21-10-7-18-3-2-4-19(18)15-21/h5-10,15H,2-4,11-14,16H2,1H3
InChIKeyXHVLCCNMLXBFPD-UHFFFAOYSA-N
XLogP2.40
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenoxy]ethanone
CID 55602983
1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-2-(4-methylphenyl)ethanone
CID 110365789
2-(2-methoxy-4-methylphenoxy)-1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]ethanone
CID 31137141
[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-(4-methylphenyl)methanone
CID 8641181
1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]pentane-1,4-dione
CID 8641292
4-[2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-2-oxoethoxy]benzonitrile
CID 18120074
3,3-dimethyl-1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]butan-1-one
CID 24543782
[2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-2-oxoethyl] 1-methylpyrazole-4-carboxylate
CID 16575832
cis-[2-oxo-2-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]ethyl] (1S,2R)-2-methylcyclopropane-1-carboxylate
CID 9230303
2-(2,3-dihydro-1H-inden-5-yloxy)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethanone
CID 2971497
[2-oxo-2-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]ethyl] 3-methylbut-2-enoate
CID 9290831
N-[4-[4-[2-(4-methylphenoxy)acetyl]piperazin-1-yl]sulfonylphenyl]acetamide;oxalic acid
CID 126477298

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone?
The IUPAC name of 1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone (CID 8640845) is 1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone.
What is the SMILES notation for 1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone?
The canonical SMILES for 1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone is Cc1ccc(OCC(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)cc1.
What is the InChIKey of 1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone?
The InChIKey is XHVLCCNMLXBFPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4S/c1-17-5-8-20(9-6-17)28-16-22(25)23-11-13-24(14-12-23)29(26,27)21-10-7-18-3-2-4-19(18)15-21/h5-10,15H,2-4,11-14,16H2,1H3.
What are the key properties of 1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone?
1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone has a molecular weight of 414.53 g/mol, XLogP of 2.40, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone is sourced from PubChem (CID 8640845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).