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

C21H22N2O5S — CID 55819480

IUPAC1,3-benzodioxol-4-yl-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]methanone
SMILESO=C(c1cccc2c1OCO2)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1
InChIInChI=1S/C21H22N2O5S/c24-21(18-5-2-6-19-20(18)28-14-27-19)22-9-11-23(12-10-22)29(25,26)17-8-7-15-3-1-4-16(15)13-17/h2,5-8,13H,1,3-4,9-12,14H2
InChIKeyCWJSCNQLFLUSTR-UHFFFAOYSA-N
MW414.48 g/mol
LogP2.05
Rot. Bonds3

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

1,3-benzodioxol-4-yl-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]methanone (PubChem CID 55819480) has the molecular formula C21H22N2O5S and a molecular weight of 414.48 g/mol. Its IUPAC name is 1,3-benzodioxol-4-yl-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name1,3-benzodioxol-4-yl-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]methanone
PubChem CID55819480
Molecular FormulaC21H22N2O5S
Molecular Weight414.48 g/mol
Exact Mass414.12
IUPAC Name1,3-benzodioxol-4-yl-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]methanone
SMILESO=C(c1cccc2c1OCO2)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1
InChIInChI=1S/C21H22N2O5S/c24-21(18-5-2-6-19-20(18)28-14-27-19)22-9-11-23(12-10-22)29(25,26)17-8-7-15-3-1-4-16(15)13-17/h2,5-8,13H,1,3-4,9-12,14H2
InChIKeyCWJSCNQLFLUSTR-UHFFFAOYSA-N
XLogP2.05
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1,3-benzodioxol-4-yl-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]methanone
CID 55837113
2H-chromen-3-yl-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]methanone
CID 26787013
1,3-benzodioxol-4-yl-(4-methylpiperazin-1-yl)methanone
CID 110699409
1,3-benzodioxol-4-yl-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]methanone
CID 55819181
quinolin-5-yl-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]methanone
CID 26000710
[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-(2-hydroxy-4-methylphenyl)methanone
CID 55359518
5-[4-(1,3-benzodioxole-4-carbonyl)piperazin-1-yl]sulfonylfuran-2-carboxamide
CID 55837251
[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-(4-methylphenyl)methanone
CID 8641181
cyclobutyl-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]methanone
CID 8641227
1-benzofuran-2-yl-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]methanone
CID 8641275
1,3-benzodioxol-4-yl-[4-(2,3-dichlorobenzoyl)piperazin-1-yl]methanone
CID 55858815
[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-(1H-pyrrol-3-yl)methanone
CID 110805388

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-4-yl-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]methanone?
The IUPAC name of 1,3-benzodioxol-4-yl-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]methanone (CID 55819480) is 1,3-benzodioxol-4-yl-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]methanone.
What is the SMILES notation for 1,3-benzodioxol-4-yl-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]methanone?
The canonical SMILES for 1,3-benzodioxol-4-yl-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]methanone is O=C(c1cccc2c1OCO2)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1.
What is the InChIKey of 1,3-benzodioxol-4-yl-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]methanone?
The InChIKey is CWJSCNQLFLUSTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O5S/c24-21(18-5-2-6-19-20(18)28-14-27-19)22-9-11-23(12-10-22)29(25,26)17-8-7-15-3-1-4-16(15)13-17/h2,5-8,13H,1,3-4,9-12,14H2.
What are the key properties of 1,3-benzodioxol-4-yl-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]methanone?
1,3-benzodioxol-4-yl-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]methanone has a molecular weight of 414.48 g/mol, XLogP of 2.05, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-4-yl-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]methanone is sourced from PubChem (CID 55819480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).