[1-[(3S,3aR,6S,6aR)-3-(thiophen-2-ylsulfonylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]triazol-4-yl]methyl-benzyl-methylazanium

C21H26N5O4S2+ — CID 11911879

IUPAC[1-[(3S,3aR,6S,6aR)-3-(thiophen-2-ylsulfonylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]triazol-4-yl]methyl-benzyl-methylazanium
SMILESC[NH+](Cc1ccccc1)Cc1cn([C@H]2CO[C@H]3[C@@H]2OC[C@@H]3NS(=O)(=O)c2cccs2)nn1
InChIInChI=1S/C21H25N5O4S2/c1-25(10-15-6-3-2-4-7-15)11-16-12-26(24-22-16)18-14-30-20-17(13-29-21(18)20)23-32(27,28)19-8-5-9-31-19/h2-9,12,17-18,20-21,23H,10-11,13-14H2,1H3/p+1/t17-,18-,20+,21+/m0/s1
InChIKeyMKHQKVBOUFDPRQ-FMWKFLBASA-O
MW476.60 g/mol
LogP0.24
Rot. Bonds8

About [1-[(3S,3aR,6S,6aR)-3-(thiophen-2-ylsulfonylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]triazol-4-yl]methyl-benzyl-methylazanium

[1-[(3S,3aR,6S,6aR)-3-(thiophen-2-ylsulfonylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]triazol-4-yl]methyl-benzyl-methylazanium (PubChem CID 11911879) has the molecular formula C21H26N5O4S2+ and a molecular weight of 476.60 g/mol. Its IUPAC name is [1-[(3S,3aR,6S,6aR)-3-(thiophen-2-ylsulfonylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]triazol-4-yl]methyl-benzyl-methylazanium.

Molecular Properties

Compound Name[1-[(3S,3aR,6S,6aR)-3-(thiophen-2-ylsulfonylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]triazol-4-yl]methyl-benzyl-methylazanium
PubChem CID11911879
Molecular FormulaC21H26N5O4S2+
Molecular Weight476.60 g/mol
Exact Mass476.14
IUPAC Name[1-[(3S,3aR,6S,6aR)-3-(thiophen-2-ylsulfonylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]triazol-4-yl]methyl-benzyl-methylazanium
SMILESC[NH+](Cc1ccccc1)Cc1cn([C@H]2CO[C@H]3[C@@H]2OC[C@@H]3NS(=O)(=O)c2cccs2)nn1
InChIInChI=1S/C21H25N5O4S2/c1-25(10-15-6-3-2-4-7-15)11-16-12-26(24-22-16)18-14-30-20-17(13-29-21(18)20)23-32(27,28)19-8-5-9-31-19/h2-9,12,17-18,20-21,23H,10-11,13-14H2,1H3/p+1/t17-,18-,20+,21+/m0/s1
InChIKeyMKHQKVBOUFDPRQ-FMWKFLBASA-O
XLogP0.24
TPSA99.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.60
LogP ≤ 50.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [1-[(3S,3aR,6S,6aR)-3-(thiophen-2-ylsulfonylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]triazol-4-yl]methyl-benzyl-methylazanium with MolForge

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Related Compounds

N-[(3S,3aS,6R,6aR)-6-[4-(phenoxymethyl)triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]thiophene-2-sulfonamide
CID 163180607
N-[(3R,3aR,6S,6aS)-6-[4-(phenoxymethyl)triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]methanesulfonamide
CID 163140931
N-(6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl)thiophene-2-sulfonamide
CID 73133417
N-[6-[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-2-methoxyacetamide
CID 73138733
N-[(3S,3aR,6S,6aR)-6-[4-(methoxymethyl)triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-2-phenoxyacetamide
CID 11886687
N-[6-[4-(cyclohexylmethyl)triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]thiophene-2-carboxamide
CID 70968804
(3S,3aR,6S,6aR)-6-[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]-N-(3-phenylpropyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-amine
CID 11912025
2-[2-[[(3S,3aR,6S,6aR)-6-[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]-2-oxoethyl]sulfanylacetic acid
CID 11912015
N-[(3R,3aR,6S,6aS)-6-(5-phenoxytetrazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-methylbenzenesulfonamide
CID 163168002
N-[[4-(dimethylamino)phenyl]methyl]-6-[4-(phenoxymethyl)triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-amine
CID 73138565
N-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]thiophene-2-sulfonamide
CID 128992375
N-[(3S,3aS,6R,6aR)-6-[4-(phenoxymethyl)triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]cyclohexanecarboxamide
CID 163174212

Frequently Asked Questions

What is the IUPAC name of [1-[(3S,3aR,6S,6aR)-3-(thiophen-2-ylsulfonylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]triazol-4-yl]methyl-benzyl-methylazanium?
The IUPAC name of [1-[(3S,3aR,6S,6aR)-3-(thiophen-2-ylsulfonylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]triazol-4-yl]methyl-benzyl-methylazanium (CID 11911879) is [1-[(3S,3aR,6S,6aR)-3-(thiophen-2-ylsulfonylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]triazol-4-yl]methyl-benzyl-methylazanium.
What is the SMILES notation for [1-[(3S,3aR,6S,6aR)-3-(thiophen-2-ylsulfonylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]triazol-4-yl]methyl-benzyl-methylazanium?
The canonical SMILES for [1-[(3S,3aR,6S,6aR)-3-(thiophen-2-ylsulfonylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]triazol-4-yl]methyl-benzyl-methylazanium is C[NH+](Cc1ccccc1)Cc1cn([C@H]2CO[C@H]3[C@@H]2OC[C@@H]3NS(=O)(=O)c2cccs2)nn1.
What is the InChIKey of [1-[(3S,3aR,6S,6aR)-3-(thiophen-2-ylsulfonylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]triazol-4-yl]methyl-benzyl-methylazanium?
The InChIKey is MKHQKVBOUFDPRQ-FMWKFLBASA-O. The full InChI is InChI=1S/C21H25N5O4S2/c1-25(10-15-6-3-2-4-7-15)11-16-12-26(24-22-16)18-14-30-20-17(13-29-21(18)20)23-32(27,28)19-8-5-9-31-19/h2-9,12,17-18,20-21,23H,10-11,13-14H2,1H3/p+1/t17-,18-,20+,21+/m0/s1.
What are the key properties of [1-[(3S,3aR,6S,6aR)-3-(thiophen-2-ylsulfonylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]triazol-4-yl]methyl-benzyl-methylazanium?
[1-[(3S,3aR,6S,6aR)-3-(thiophen-2-ylsulfonylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]triazol-4-yl]methyl-benzyl-methylazanium has a molecular weight of 476.60 g/mol, XLogP of 0.24, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3S,3aR,6S,6aR)-3-(thiophen-2-ylsulfonylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]triazol-4-yl]methyl-benzyl-methylazanium is sourced from PubChem (CID 11911879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).