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

C19H20N4O5S2 — CID 163180607

IUPACN-[(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
SMILESO=S(=O)(N[C@H]1CO[C@H]2[C@H]1OC[C@H]2n1cc(COc2ccccc2)nn1)c1cccs1
InChIInChI=1S/C19H20N4O5S2/c24-30(25,17-7-4-8-29-17)21-15-11-27-19-16(12-28-18(15)19)23-9-13(20-22-23)10-26-14-5-2-1-3-6-14/h1-9,15-16,18-19,21H,10-12H2/t15-,16+,18-,19+/m0/s1
InChIKeyYYPVHPCFJSCTHO-OGWHTMIXSA-N
MW448.53 g/mol
LogP1.60
Rot. Bonds7

About 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

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 (PubChem CID 163180607) has the molecular formula C19H20N4O5S2 and a molecular weight of 448.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID163180607
Molecular FormulaC19H20N4O5S2
Molecular Weight448.53 g/mol
Exact Mass448.09
IUPAC NameN-[(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
SMILESO=S(=O)(N[C@H]1CO[C@H]2[C@H]1OC[C@H]2n1cc(COc2ccccc2)nn1)c1cccs1
InChIInChI=1S/C19H20N4O5S2/c24-30(25,17-7-4-8-29-17)21-15-11-27-19-16(12-28-18(15)19)23-9-13(20-22-23)10-26-14-5-2-1-3-6-14/h1-9,15-16,18-19,21H,10-12H2/t15-,16+,18-,19+/m0/s1
InChIKeyYYPVHPCFJSCTHO-OGWHTMIXSA-N
XLogP1.60
TPSA104.57 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.53
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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
[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
N-[(3S,3aR,6S,6aR)-6-[4-(phenoxymethyl)triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-(trifluoromethyl)benzamide
CID 11941636
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
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-[[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-(6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl)thiophene-2-sulfonamide
CID 73133417
[(3S,3aR,6S,6aR)-6-[4-(phenoxymethyl)triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-(3-phenylpropyl)azanium
CID 11913290
methyl 1-[3-[(2-phenoxyacetyl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]triazole-4-carboxylate
CID 73134944
N-[(3S,3aR,6S,6aR)-6-[4-(methoxymethyl)triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-methylbenzamide
CID 11886689
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=S(=O)(N[C@H]1CO[C@H]2[C@H]1OC[C@H]2n1cc(COc2ccccc2)nn1)c1cccs1.
What is the InChIKey of 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?
The InChIKey is YYPVHPCFJSCTHO-OGWHTMIXSA-N. The full InChI is InChI=1S/C19H20N4O5S2/c24-30(25,17-7-4-8-29-17)21-15-11-27-19-16(12-28-18(15)19)23-9-13(20-22-23)10-26-14-5-2-1-3-6-14/h1-9,15-16,18-19,21H,10-12H2/t15-,16+,18-,19+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 448.53 g/mol, XLogP of 1.60, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163180607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).