methyl 1-[(3R,3aR,6S,6aS)-3-[(4-acetamidophenyl)sulfonylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]triazole-4-carboxylate

C18H21N5O7S — CID 163161208

IUPACmethyl 1-[(3R,3aR,6S,6aS)-3-[(4-acetamidophenyl)sulfonylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]triazole-4-carboxylate
SMILESCOC(=O)c1cn([C@H]2CO[C@H]3[C@H]2OC[C@H]3NS(=O)(=O)c2ccc(NC(C)=O)cc2)nn1
InChIInChI=1S/C18H21N5O7S/c1-10(24)19-11-3-5-12(6-4-11)31(26,27)21-14-8-29-17-15(9-30-16(14)17)23-7-13(20-22-23)18(25)28-2/h3-7,14-17,21H,8-9H2,1-2H3,(H,19,24)/t14-,15+,16-,17+/m1/s1
InChIKeyRBOVSXJDQGDIAU-TWMKSMIVSA-N
MW451.46 g/mol
LogP-0.29
Rot. Bonds6

About methyl 1-[(3R,3aR,6S,6aS)-3-[(4-acetamidophenyl)sulfonylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]triazole-4-carboxylate

methyl 1-[(3R,3aR,6S,6aS)-3-[(4-acetamidophenyl)sulfonylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]triazole-4-carboxylate (PubChem CID 163161208) has the molecular formula C18H21N5O7S and a molecular weight of 451.46 g/mol. Its IUPAC name is methyl 1-[(3R,3aR,6S,6aS)-3-[(4-acetamidophenyl)sulfonylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(3R,3aR,6S,6aS)-3-[(4-acetamidophenyl)sulfonylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]triazole-4-carboxylate
PubChem CID163161208
Molecular FormulaC18H21N5O7S
Molecular Weight451.46 g/mol
Exact Mass451.12
IUPAC Namemethyl 1-[(3R,3aR,6S,6aS)-3-[(4-acetamidophenyl)sulfonylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]triazole-4-carboxylate
SMILESCOC(=O)c1cn([C@H]2CO[C@H]3[C@H]2OC[C@H]3NS(=O)(=O)c2ccc(NC(C)=O)cc2)nn1
InChIInChI=1S/C18H21N5O7S/c1-10(24)19-11-3-5-12(6-4-11)31(26,27)21-14-8-29-17-15(9-30-16(14)17)23-7-13(20-22-23)18(25)28-2/h3-7,14-17,21H,8-9H2,1-2H3,(H,19,24)/t14-,15+,16-,17+/m1/s1
InChIKeyRBOVSXJDQGDIAU-TWMKSMIVSA-N
XLogP-0.29
TPSA150.74 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.46
LogP ≤ 5-0.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze methyl 1-[(3R,3aR,6S,6aS)-3-[(4-acetamidophenyl)sulfonylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]triazole-4-carboxylate with MolForge

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Related Compounds

2-[2-[[(3S,3aR,6S,6aR)-6-(4-methoxycarbonyltriazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]-2-oxoethyl]sulfanylacetate
CID 11886722
methyl 1-[(3S,3aR,6R,6aS)-6-[(4-phenoxyphenyl)carbamoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]triazole-4-carboxylate
CID 11886665
methyl 1-[3-[(2-phenoxyacetyl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]triazole-4-carboxylate
CID 73134944
[3-[(4-acetamidophenyl)sulfonylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-methoxyphenyl)carbamate
CID 73133210
methyl 1-[(3S,3aS,6R,6aR)-3-(pyridin-2-ylmethylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]triazole-4-carboxylate
CID 162843746
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-[[(5R,6S)-6-hydroxy-1,3-dioxepan-5-yl]sulfamoyl]phenyl]acetamide
CID 67615689
N-[4-[4-[[(3S,4S)-4-methoxyoxolan-3-yl]sulfamoyl]phenyl]phenyl]acetamide
CID 166237614
N-[6-(4-phenyltriazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]acetamide
CID 73134960
methyl 1-[2-(4-acetamidoanilino)-2-oxoethyl]triazole-4-carboxylate
CID 122241471
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-[4-[[(1S,2S)-2-hydroxycyclohexyl]sulfamoyl]phenyl]acetamide
CID 27059218

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(3R,3aR,6S,6aS)-3-[(4-acetamidophenyl)sulfonylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]triazole-4-carboxylate?
The IUPAC name of methyl 1-[(3R,3aR,6S,6aS)-3-[(4-acetamidophenyl)sulfonylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]triazole-4-carboxylate (CID 163161208) is methyl 1-[(3R,3aR,6S,6aS)-3-[(4-acetamidophenyl)sulfonylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]triazole-4-carboxylate.
What is the SMILES notation for methyl 1-[(3R,3aR,6S,6aS)-3-[(4-acetamidophenyl)sulfonylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]triazole-4-carboxylate?
The canonical SMILES for methyl 1-[(3R,3aR,6S,6aS)-3-[(4-acetamidophenyl)sulfonylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]triazole-4-carboxylate is COC(=O)c1cn([C@H]2CO[C@H]3[C@H]2OC[C@H]3NS(=O)(=O)c2ccc(NC(C)=O)cc2)nn1.
What is the InChIKey of methyl 1-[(3R,3aR,6S,6aS)-3-[(4-acetamidophenyl)sulfonylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]triazole-4-carboxylate?
The InChIKey is RBOVSXJDQGDIAU-TWMKSMIVSA-N. The full InChI is InChI=1S/C18H21N5O7S/c1-10(24)19-11-3-5-12(6-4-11)31(26,27)21-14-8-29-17-15(9-30-16(14)17)23-7-13(20-22-23)18(25)28-2/h3-7,14-17,21H,8-9H2,1-2H3,(H,19,24)/t14-,15+,16-,17+/m1/s1.
What are the key properties of methyl 1-[(3R,3aR,6S,6aS)-3-[(4-acetamidophenyl)sulfonylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]triazole-4-carboxylate?
methyl 1-[(3R,3aR,6S,6aS)-3-[(4-acetamidophenyl)sulfonylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]triazole-4-carboxylate has a molecular weight of 451.46 g/mol, XLogP of -0.29, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(3R,3aR,6S,6aS)-3-[(4-acetamidophenyl)sulfonylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]triazole-4-carboxylate is sourced from PubChem (CID 163161208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).