N-[(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]methanesulfonamide

C18H25N5O4S — CID 11911869

IUPACN-[(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]methanesulfonamide
SMILESCN(Cc1ccccc1)Cc1cn([C@H]2CO[C@H]3[C@@H]2OC[C@@H]3NS(C)(=O)=O)nn1
InChIInChI=1S/C18H25N5O4S/c1-22(8-13-6-4-3-5-7-13)9-14-10-23(21-19-14)16-12-27-17-15(11-26-18(16)17)20-28(2,24)25/h3-7,10,15-18,20H,8-9,11-12H2,1-2H3/t15-,16-,17+,18+/m0/s1
InChIKeySEJKUKDJJNCVEG-WNRNVDISSA-N
MW407.50 g/mol
LogP0.17
Rot. Bonds7

About N-[(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]methanesulfonamide

N-[(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]methanesulfonamide (PubChem CID 11911869) has the molecular formula C18H25N5O4S and a molecular weight of 407.50 g/mol. Its IUPAC name is N-[(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]methanesulfonamide.

Molecular Properties

Compound NameN-[(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]methanesulfonamide
PubChem CID11911869
Molecular FormulaC18H25N5O4S
Molecular Weight407.50 g/mol
Exact Mass407.16
IUPAC NameN-[(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]methanesulfonamide
SMILESCN(Cc1ccccc1)Cc1cn([C@H]2CO[C@H]3[C@@H]2OC[C@@H]3NS(C)(=O)=O)nn1
InChIInChI=1S/C18H25N5O4S/c1-22(8-13-6-4-3-5-7-13)9-14-10-23(21-19-14)16-12-27-17-15(11-26-18(16)17)20-28(2,24)25/h3-7,10,15-18,20H,8-9,11-12H2,1-2H3/t15-,16-,17+,18+/m0/s1
InChIKeySEJKUKDJJNCVEG-WNRNVDISSA-N
XLogP0.17
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 50.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(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]methanesulfonamide?
The IUPAC name of N-[(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]methanesulfonamide (CID 11911869) is N-[(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]methanesulfonamide.
What is the SMILES notation for N-[(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]methanesulfonamide?
The canonical SMILES for N-[(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]methanesulfonamide is CN(Cc1ccccc1)Cc1cn([C@H]2CO[C@H]3[C@@H]2OC[C@@H]3NS(C)(=O)=O)nn1.
What is the InChIKey of N-[(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]methanesulfonamide?
The InChIKey is SEJKUKDJJNCVEG-WNRNVDISSA-N. The full InChI is InChI=1S/C18H25N5O4S/c1-22(8-13-6-4-3-5-7-13)9-14-10-23(21-19-14)16-12-27-17-15(11-26-18(16)17)20-28(2,24)25/h3-7,10,15-18,20H,8-9,11-12H2,1-2H3/t15-,16-,17+,18+/m0/s1.
What are the key properties of N-[(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]methanesulfonamide?
N-[(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]methanesulfonamide has a molecular weight of 407.50 g/mol, XLogP of 0.17, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(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]methanesulfonamide is sourced from PubChem (CID 11911869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).