methyl 5-[[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-ium-1-yl]methyl]furan-2-carboxylate

C20H25N2O5S+ — CID 9257836

IUPACmethyl 5-[[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-ium-1-yl]methyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(C[NH+]2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)o1
InChIInChI=1S/C20H24N2O5S/c1-26-20(23)19-8-6-17(27-19)14-21-9-11-22(12-10-21)28(24,25)18-7-5-15-3-2-4-16(15)13-18/h5-8,13H,2-4,9-12,14H2,1H3/p+1
InChIKeyYNISQLVUWNMJCH-UHFFFAOYSA-O
MW405.50 g/mol
LogP0.64
Rot. Bonds5

About methyl 5-[[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-ium-1-yl]methyl]furan-2-carboxylate

methyl 5-[[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-ium-1-yl]methyl]furan-2-carboxylate (PubChem CID 9257836) has the molecular formula C20H25N2O5S+ and a molecular weight of 405.50 g/mol. Its IUPAC name is methyl 5-[[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-ium-1-yl]methyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-ium-1-yl]methyl]furan-2-carboxylate
PubChem CID9257836
Molecular FormulaC20H25N2O5S+
Molecular Weight405.50 g/mol
Exact Mass405.15
IUPAC Namemethyl 5-[[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-ium-1-yl]methyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(C[NH+]2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)o1
InChIInChI=1S/C20H24N2O5S/c1-26-20(23)19-8-6-17(27-19)14-21-9-11-22(12-10-21)28(24,25)18-7-5-15-3-2-4-16(15)13-18/h5-8,13H,2-4,9-12,14H2,1H3/p+1
InChIKeyYNISQLVUWNMJCH-UHFFFAOYSA-O
XLogP0.64
TPSA81.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 5-[[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-ium-1-yl]methyl]furan-2-carboxylate with MolForge

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Related Compounds

methyl 5-[[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]furan-2-carboxylate
CID 8749181
methyl 4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazine-1-carboxylate
CID 110818539
methyl 5-(morpholin-4-ium-4-ylmethyl)furan-2-carboxylate
CID 5077998
methyl 5-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]furan-2-carboxylate
CID 8742717
2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-ium-1-yl]-N-(2-methylbutan-2-yl)acetamide
CID 8599854
N-methyl-1-[1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperidin-4-yl]methanamine;hydrochloride
CID 119978069
1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-4-[2-(4-methoxyphenoxy)ethyl]piperazin-4-ium
CID 9257787
N-pentyl-2-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-ium-1-yl]acetamide
CID 8789812
1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-4-methylpiperazine
CID 32737600
1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-2-(4-methylphenyl)ethanone
CID 110365789
(2R)-2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-ium-1-yl]-N-ethylpropanamide
CID 8599792
2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-ium-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 8599738

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-ium-1-yl]methyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-ium-1-yl]methyl]furan-2-carboxylate (CID 9257836) is methyl 5-[[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-ium-1-yl]methyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-ium-1-yl]methyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-ium-1-yl]methyl]furan-2-carboxylate is COC(=O)c1ccc(C[NH+]2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)o1.
What is the InChIKey of methyl 5-[[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-ium-1-yl]methyl]furan-2-carboxylate?
The InChIKey is YNISQLVUWNMJCH-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H24N2O5S/c1-26-20(23)19-8-6-17(27-19)14-21-9-11-22(12-10-21)28(24,25)18-7-5-15-3-2-4-16(15)13-18/h5-8,13H,2-4,9-12,14H2,1H3/p+1.
What are the key properties of methyl 5-[[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-ium-1-yl]methyl]furan-2-carboxylate?
methyl 5-[[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-ium-1-yl]methyl]furan-2-carboxylate has a molecular weight of 405.50 g/mol, XLogP of 0.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-ium-1-yl]methyl]furan-2-carboxylate is sourced from PubChem (CID 9257836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).