6-[[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]methyl]-2,3-dihydro-1H-inden-5-ol

C23H28N2O3S — CID 39911961

IUPAC6-[[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]methyl]-2,3-dihydro-1H-inden-5-ol
SMILESO=S(=O)(c1ccc2c(c1)CCC2)N1CCN(Cc2cc3c(cc2O)CCC3)CC1
InChIInChI=1S/C23H28N2O3S/c26-23-15-20-6-2-4-18(20)13-21(23)16-24-9-11-25(12-10-24)29(27,28)22-8-7-17-3-1-5-19(17)14-22/h7-8,13-15,26H,1-6,9-12,16H2
InChIKeyUPVHLYJUJIFGIC-UHFFFAOYSA-N
MW412.56 g/mol
LogP2.88
Rot. Bonds4

About 6-[[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]methyl]-2,3-dihydro-1H-inden-5-ol

6-[[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]methyl]-2,3-dihydro-1H-inden-5-ol (PubChem CID 39911961) has the molecular formula C23H28N2O3S and a molecular weight of 412.56 g/mol. Its IUPAC name is 6-[[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]methyl]-2,3-dihydro-1H-inden-5-ol.

Molecular Properties

Compound Name6-[[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]methyl]-2,3-dihydro-1H-inden-5-ol
PubChem CID39911961
Molecular FormulaC23H28N2O3S
Molecular Weight412.56 g/mol
Exact Mass412.18
IUPAC Name6-[[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]methyl]-2,3-dihydro-1H-inden-5-ol
SMILESO=S(=O)(c1ccc2c(c1)CCC2)N1CCN(Cc2cc3c(cc2O)CCC3)CC1
InChIInChI=1S/C23H28N2O3S/c26-23-15-20-6-2-4-18(20)13-21(23)16-24-9-11-25(12-10-24)29(27,28)22-8-7-17-3-1-5-19(17)14-22/h7-8,13-15,26H,1-6,9-12,16H2
InChIKeyUPVHLYJUJIFGIC-UHFFFAOYSA-N
XLogP2.88
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.56
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

1-[(2-chlorophenyl)methyl]-4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazine
CID 157156658
1-[(2-methylphenyl)methyl]-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazine
CID 113073947
1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-4-(pyridin-4-ylmethyl)piperazine
CID 29352357
1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-4-methylpiperazine
CID 32737600
3-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]propan-1-ol
CID 51225596
1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]propan-2-one
CID 110665602
3-[[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]methyl]-5-methyl-1,2-oxazole
CID 27639550
6-[[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]methyl]-1,3-dimethylpyrimidine-2,4-dione
CID 46673804
1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]pentane-1,4-dione
CID 8641292
1-[(3-methylphenyl)methyl]-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazine
CID 113073961
1-(pyridin-2-ylmethyl)-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazine
CID 17461841
1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidin-4-one
CID 43084113

Frequently Asked Questions

What is the IUPAC name of 6-[[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]methyl]-2,3-dihydro-1H-inden-5-ol?
The IUPAC name of 6-[[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]methyl]-2,3-dihydro-1H-inden-5-ol (CID 39911961) is 6-[[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]methyl]-2,3-dihydro-1H-inden-5-ol.
What is the SMILES notation for 6-[[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]methyl]-2,3-dihydro-1H-inden-5-ol?
The canonical SMILES for 6-[[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]methyl]-2,3-dihydro-1H-inden-5-ol is O=S(=O)(c1ccc2c(c1)CCC2)N1CCN(Cc2cc3c(cc2O)CCC3)CC1.
What is the InChIKey of 6-[[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]methyl]-2,3-dihydro-1H-inden-5-ol?
The InChIKey is UPVHLYJUJIFGIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O3S/c26-23-15-20-6-2-4-18(20)13-21(23)16-24-9-11-25(12-10-24)29(27,28)22-8-7-17-3-1-5-19(17)14-22/h7-8,13-15,26H,1-6,9-12,16H2.
What are the key properties of 6-[[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]methyl]-2,3-dihydro-1H-inden-5-ol?
6-[[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]methyl]-2,3-dihydro-1H-inden-5-ol has a molecular weight of 412.56 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]methyl]-2,3-dihydro-1H-inden-5-ol is sourced from PubChem (CID 39911961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).