1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-4-pentylsulfonylpiperazine

C18H28N2O4S2 — CID 86937206

IUPAC1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-4-pentylsulfonylpiperazine
SMILESCCCCCS(=O)(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1
InChIInChI=1S/C18H28N2O4S2/c1-2-3-4-14-25(21,22)19-10-12-20(13-11-19)26(23,24)18-9-8-16-6-5-7-17(16)15-18/h8-9,15H,2-7,10-14H2,1H3
InChIKeyTWVDSQUKDKTAQL-UHFFFAOYSA-N
MW400.57 g/mol
LogP2.00
Rot. Bonds7

About 1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-4-pentylsulfonylpiperazine

1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-4-pentylsulfonylpiperazine (PubChem CID 86937206) has the molecular formula C18H28N2O4S2 and a molecular weight of 400.57 g/mol. Its IUPAC name is 1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-4-pentylsulfonylpiperazine.

Molecular Properties

Compound Name1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-4-pentylsulfonylpiperazine
PubChem CID86937206
Molecular FormulaC18H28N2O4S2
Molecular Weight400.57 g/mol
Exact Mass400.15
IUPAC Name1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-4-pentylsulfonylpiperazine
SMILESCCCCCS(=O)(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1
InChIInChI=1S/C18H28N2O4S2/c1-2-3-4-14-25(21,22)19-10-12-20(13-11-19)26(23,24)18-9-8-16-6-5-7-17(16)15-18/h8-9,15H,2-7,10-14H2,1H3
InChIKeyTWVDSQUKDKTAQL-UHFFFAOYSA-N
XLogP2.00
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.57
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(3-methylbutylsulfonyl)-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazine
CID 56549461
1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-4-methylpiperazine
CID 32737600
1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidin-4-one
CID 43084113
1-butylsulfonyl-4-(3-methylphenyl)sulfonylpiperazine
CID 110819058
1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-2-methylbutan-1-one
CID 18148708
N-pentyl-2-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-ium-1-yl]acetamide
CID 8789812
2-amino-1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]pentan-1-one;hydrochloride
CID 119270363
1-butylsulfonyl-4-(3-chlorophenyl)sulfonylpiperazine
CID 51170108
1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]pentane-1,4-dione
CID 8641292
4-(2,3-dihydro-1H-inden-5-ylsulfonyl)-1,4-thiazinane 1,1-dioxide
CID 110721496
ethyl 4-(2,3-dihydro-1H-inden-5-ylsulfonyl)-1,4-diazepane-1-carboxylate
CID 110799238
4-(bromomethyl)-1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidine
CID 80668443

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-4-pentylsulfonylpiperazine?
The IUPAC name of 1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-4-pentylsulfonylpiperazine (CID 86937206) is 1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-4-pentylsulfonylpiperazine.
What is the SMILES notation for 1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-4-pentylsulfonylpiperazine?
The canonical SMILES for 1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-4-pentylsulfonylpiperazine is CCCCCS(=O)(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1.
What is the InChIKey of 1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-4-pentylsulfonylpiperazine?
The InChIKey is TWVDSQUKDKTAQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O4S2/c1-2-3-4-14-25(21,22)19-10-12-20(13-11-19)26(23,24)18-9-8-16-6-5-7-17(16)15-18/h8-9,15H,2-7,10-14H2,1H3.
What are the key properties of 1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-4-pentylsulfonylpiperazine?
1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-4-pentylsulfonylpiperazine has a molecular weight of 400.57 g/mol, XLogP of 2.00, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-4-pentylsulfonylpiperazine is sourced from PubChem (CID 86937206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).