1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-4-[(3S)-3-ethyl-1-methylsulfonylpyrrolidin-3-yl]piperazine

C20H31N3O4S2 — CID 129369354

IUPAC1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-4-[(3S)-3-ethyl-1-methylsulfonylpyrrolidin-3-yl]piperazine
SMILESCC[C@]1(N2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)CCN(S(C)(=O)=O)C1
InChIInChI=1S/C20H31N3O4S2/c1-3-20(9-10-23(16-20)28(2,24)25)21-11-13-22(14-12-21)29(26,27)19-8-7-17-5-4-6-18(17)15-19/h7-8,15H,3-6,9-14,16H2,1-2H3/t20-/m0/s1
InChIKeyDFHCCZMCAHMXRI-FQEVSTJZSA-N
MW441.62 g/mol
LogP1.30
Rot. Bonds5

About 1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-4-[(3S)-3-ethyl-1-methylsulfonylpyrrolidin-3-yl]piperazine

1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-4-[(3S)-3-ethyl-1-methylsulfonylpyrrolidin-3-yl]piperazine (PubChem CID 129369354) has the molecular formula C20H31N3O4S2 and a molecular weight of 441.62 g/mol. Its IUPAC name is 1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-4-[(3S)-3-ethyl-1-methylsulfonylpyrrolidin-3-yl]piperazine.

Molecular Properties

Compound Name1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-4-[(3S)-3-ethyl-1-methylsulfonylpyrrolidin-3-yl]piperazine
PubChem CID129369354
Molecular FormulaC20H31N3O4S2
Molecular Weight441.62 g/mol
Exact Mass441.18
IUPAC Name1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-4-[(3S)-3-ethyl-1-methylsulfonylpyrrolidin-3-yl]piperazine
SMILESCC[C@]1(N2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)CCN(S(C)(=O)=O)C1
InChIInChI=1S/C20H31N3O4S2/c1-3-20(9-10-23(16-20)28(2,24)25)21-11-13-22(14-12-21)29(26,27)19-8-7-17-5-4-6-18(17)15-19/h7-8,15H,3-6,9-14,16H2,1-2H3/t20-/m0/s1
InChIKeyDFHCCZMCAHMXRI-FQEVSTJZSA-N
XLogP1.30
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.62
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-3-methylpyrrolidin-3-ol
CID 103871391
1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-4-methylpiperazine
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ethyl 4-(2,3-dihydro-1H-inden-5-ylsulfonyl)-1,4-diazepane-1-carboxylate
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CID 43084113
methyl 4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazine-1-carboxylate
CID 110818539
1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]propan-2-one
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1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-2-methylbutan-1-one
CID 18148708
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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-4-[(3S)-3-ethyl-1-methylsulfonylpyrrolidin-3-yl]piperazine?
The IUPAC name of 1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-4-[(3S)-3-ethyl-1-methylsulfonylpyrrolidin-3-yl]piperazine (CID 129369354) is 1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-4-[(3S)-3-ethyl-1-methylsulfonylpyrrolidin-3-yl]piperazine.
What is the SMILES notation for 1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-4-[(3S)-3-ethyl-1-methylsulfonylpyrrolidin-3-yl]piperazine?
The canonical SMILES for 1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-4-[(3S)-3-ethyl-1-methylsulfonylpyrrolidin-3-yl]piperazine is CC[C@]1(N2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)CCN(S(C)(=O)=O)C1.
What is the InChIKey of 1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-4-[(3S)-3-ethyl-1-methylsulfonylpyrrolidin-3-yl]piperazine?
The InChIKey is DFHCCZMCAHMXRI-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H31N3O4S2/c1-3-20(9-10-23(16-20)28(2,24)25)21-11-13-22(14-12-21)29(26,27)19-8-7-17-5-4-6-18(17)15-19/h7-8,15H,3-6,9-14,16H2,1-2H3/t20-/m0/s1.
What are the key properties of 1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-4-[(3S)-3-ethyl-1-methylsulfonylpyrrolidin-3-yl]piperazine?
1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-4-[(3S)-3-ethyl-1-methylsulfonylpyrrolidin-3-yl]piperazine has a molecular weight of 441.62 g/mol, XLogP of 1.30, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-4-[(3S)-3-ethyl-1-methylsulfonylpyrrolidin-3-yl]piperazine is sourced from PubChem (CID 129369354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).