[2-(aminomethyl)-5-benzamido-4,6-dimethoxyoxan-3-yl] methanesulfonate

C16H24N2O7S — CID 3455692

IUPAC[2-(aminomethyl)-5-benzamido-4,6-dimethoxyoxan-3-yl] methanesulfonate
SMILESCOC1OC(CN)C(OS(C)(=O)=O)C(OC)C1NC(=O)c1ccccc1
InChIInChI=1S/C16H24N2O7S/c1-22-14-12(18-15(19)10-7-5-4-6-8-10)16(23-2)24-11(9-17)13(14)25-26(3,20)21/h4-8,11-14,16H,9,17H2,1-3H3,(H,18,19)
InChIKeyDFDNDTSGSUBKDG-UHFFFAOYSA-N
MW388.44 g/mol
LogP-0.53
Rot. Bonds7

About [2-(aminomethyl)-5-benzamido-4,6-dimethoxyoxan-3-yl] methanesulfonate

[2-(aminomethyl)-5-benzamido-4,6-dimethoxyoxan-3-yl] methanesulfonate (PubChem CID 3455692) has the molecular formula C16H24N2O7S and a molecular weight of 388.44 g/mol. Its IUPAC name is [2-(aminomethyl)-5-benzamido-4,6-dimethoxyoxan-3-yl] methanesulfonate.

Molecular Properties

Compound Name[2-(aminomethyl)-5-benzamido-4,6-dimethoxyoxan-3-yl] methanesulfonate
PubChem CID3455692
Molecular FormulaC16H24N2O7S
Molecular Weight388.44 g/mol
Exact Mass388.13
IUPAC Name[2-(aminomethyl)-5-benzamido-4,6-dimethoxyoxan-3-yl] methanesulfonate
SMILESCOC1OC(CN)C(OS(C)(=O)=O)C(OC)C1NC(=O)c1ccccc1
InChIInChI=1S/C16H24N2O7S/c1-22-14-12(18-15(19)10-7-5-4-6-8-10)16(23-2)24-11(9-17)13(14)25-26(3,20)21/h4-8,11-14,16H,9,17H2,1-3H3,(H,18,19)
InChIKeyDFDNDTSGSUBKDG-UHFFFAOYSA-N
XLogP-0.53
TPSA126.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.44
LogP ≤ 5-0.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[(3S)-2-(azidomethyl)-5-benzamido-4,6-dimethoxyoxan-3-yl] methanesulfonate
CID 45050103
[(2S,3R,4R,5S,6S)-2-(azidomethyl)-5-benzamido-3-hydroxy-6-methoxyoxan-4-yl] methanesulfonate
CID 92840871
[(2R,3R,4R,5R,6R)-4,5-dibenzamido-3-hydroxy-6-methoxyoxan-2-yl]methyl methanesulfonate
CID 51055912
[2-benzamido-1-[(2S,3R,4R,5R)-4-benzamido-3,5-dimethoxyoxolan-2-yl]ethyl] methanesulfonate
CID 44725237
[(1S)-2-benzamido-1-(4-benzamido-3,5-dimethoxyoxolan-2-yl)ethyl] methanesulfonate
CID 45050158
[4-azido-2-(azidomethyl)-5-benzamido-6-methoxyoxan-3-yl] methanesulfonate
CID 4264128
[(1S,2R,4R,5R,6S)-5-benzamido-4-methoxy-3,7-dioxabicyclo[4.1.0]heptan-2-yl]methyl acetate
CID 7761469
N-[(2R,3R,4R,5R,6R)-5-benzamido-3-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]benzamide
CID 54063653
N-[(2R,3R,4R,5R)-5-(1,2-dihydroxyethyl)-2,4-dimethoxyoxolan-3-yl]benzamide
CID 51055941
[(2S,3R,4R,5R)-5-benzamido-2-methoxy-3-methylsulfonyloxyoxan-4-yl] methanesulfonate
CID 98535617
[(2R,3R,4S,5S,6S)-2-(aminomethyl)-4,5-dibenzoyloxy-6-methoxyoxan-3-yl] benzoate
CID 10601643
[(2S,3R,4S,5S,6R)-5-(benzenesulfonamido)-6-methoxy-3,4-bis(methylsulfonyloxy)oxan-2-yl]methyl methanesulfonate
CID 98172534

Frequently Asked Questions

What is the IUPAC name of [2-(aminomethyl)-5-benzamido-4,6-dimethoxyoxan-3-yl] methanesulfonate?
The IUPAC name of [2-(aminomethyl)-5-benzamido-4,6-dimethoxyoxan-3-yl] methanesulfonate (CID 3455692) is [2-(aminomethyl)-5-benzamido-4,6-dimethoxyoxan-3-yl] methanesulfonate.
What is the SMILES notation for [2-(aminomethyl)-5-benzamido-4,6-dimethoxyoxan-3-yl] methanesulfonate?
The canonical SMILES for [2-(aminomethyl)-5-benzamido-4,6-dimethoxyoxan-3-yl] methanesulfonate is COC1OC(CN)C(OS(C)(=O)=O)C(OC)C1NC(=O)c1ccccc1.
What is the InChIKey of [2-(aminomethyl)-5-benzamido-4,6-dimethoxyoxan-3-yl] methanesulfonate?
The InChIKey is DFDNDTSGSUBKDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O7S/c1-22-14-12(18-15(19)10-7-5-4-6-8-10)16(23-2)24-11(9-17)13(14)25-26(3,20)21/h4-8,11-14,16H,9,17H2,1-3H3,(H,18,19).
What are the key properties of [2-(aminomethyl)-5-benzamido-4,6-dimethoxyoxan-3-yl] methanesulfonate?
[2-(aminomethyl)-5-benzamido-4,6-dimethoxyoxan-3-yl] methanesulfonate has a molecular weight of 388.44 g/mol, XLogP of -0.53, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(aminomethyl)-5-benzamido-4,6-dimethoxyoxan-3-yl] methanesulfonate is sourced from PubChem (CID 3455692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).