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

C22H26N2O3S — CID 110365789

IUPAC1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-2-(4-methylphenyl)ethanone
SMILESCc1ccc(CC(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)cc1
InChIInChI=1S/C22H26N2O3S/c1-17-5-7-18(8-6-17)15-22(25)23-11-13-24(14-12-23)28(26,27)21-10-9-19-3-2-4-20(19)16-21/h5-10,16H,2-4,11-15H2,1H3
InChIKeyPWAPHRLGKSDFEZ-UHFFFAOYSA-N
MW398.53 g/mol
LogP2.56
Rot. Bonds4

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

1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-2-(4-methylphenyl)ethanone (PubChem CID 110365789) has the molecular formula C22H26N2O3S and a molecular weight of 398.53 g/mol. Its IUPAC name is 1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-2-(4-methylphenyl)ethanone.

Molecular Properties

Compound Name1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-2-(4-methylphenyl)ethanone
PubChem CID110365789
Molecular FormulaC22H26N2O3S
Molecular Weight398.53 g/mol
Exact Mass398.17
IUPAC Name1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-2-(4-methylphenyl)ethanone
SMILESCc1ccc(CC(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)cc1
InChIInChI=1S/C22H26N2O3S/c1-17-5-7-18(8-6-17)15-22(25)23-11-13-24(14-12-23)28(26,27)21-10-9-19-3-2-4-20(19)16-21/h5-10,16H,2-4,11-15H2,1H3
InChIKeyPWAPHRLGKSDFEZ-UHFFFAOYSA-N
XLogP2.56
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone
CID 8640845
[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-(4-methylphenyl)methanone
CID 8641181
3,3-dimethyl-1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]butan-1-one
CID 24543782
1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]pentane-1,4-dione
CID 8641292
2-(2,3-dihydro-1H-inden-5-yl)-1-(4-methylsulfonylpiperazin-1-yl)ethanone
CID 110804573
1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-(4-methylphenyl)ethanone
CID 9326847
1-(4-methylsulfonylpiperazin-1-yl)-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone
CID 51252178
3-amino-1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]propan-1-one;hydrochloride
CID 119270347
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]-(2-hydroxy-4-methylphenyl)methanone
CID 55359518
ethyl 4-(2,3-dihydro-1H-inden-5-ylsulfonyl)-1,4-diazepane-1-carboxylate
CID 110799238
ethyl 4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-1,4-diazepane-1-carboxylate
CID 110799195

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-2-(4-methylphenyl)ethanone?
The IUPAC name of 1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-2-(4-methylphenyl)ethanone (CID 110365789) is 1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-2-(4-methylphenyl)ethanone.
What is the SMILES notation for 1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-2-(4-methylphenyl)ethanone?
The canonical SMILES for 1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-2-(4-methylphenyl)ethanone is Cc1ccc(CC(=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-methylphenyl)ethanone?
The InChIKey is PWAPHRLGKSDFEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O3S/c1-17-5-7-18(8-6-17)15-22(25)23-11-13-24(14-12-23)28(26,27)21-10-9-19-3-2-4-20(19)16-21/h5-10,16H,2-4,11-15H2,1H3.
What are the key properties of 1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-2-(4-methylphenyl)ethanone?
1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-2-(4-methylphenyl)ethanone has a molecular weight of 398.53 g/mol, XLogP of 2.56, 4 rotatable bonds, 0 hydrogen bond donors, and 3 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-methylphenyl)ethanone is sourced from PubChem (CID 110365789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).