[(2R,3S,4R,5S)-4-(benzylamino)-5-methoxy-3-(4-methylphenyl)sulfonyloxolan-2-yl]methyl methanesulfonate

C21H27NO7S2 — CID 23727252

IUPAC[(2R,3S,4R,5S)-4-(benzylamino)-5-methoxy-3-(4-methylphenyl)sulfonyloxolan-2-yl]methyl methanesulfonate
SMILESCO[C@H]1O[C@H](COS(C)(=O)=O)[C@@H](S(=O)(=O)c2ccc(C)cc2)[C@@H]1NCc1ccccc1
InChIInChI=1S/C21H27NO7S2/c1-15-9-11-17(12-10-15)31(25,26)20-18(14-28-30(3,23)24)29-21(27-2)19(20)22-13-16-7-5-4-6-8-16/h4-12,18-22H,13-14H2,1-3H3/t18-,19+,20-,21+/m1/s1
InChIKeyQBHKIPCXEJAYGE-MHTWAQMVSA-N
MW469.58 g/mol
LogP1.64
Rot. Bonds9

About [(2R,3S,4R,5S)-4-(benzylamino)-5-methoxy-3-(4-methylphenyl)sulfonyloxolan-2-yl]methyl methanesulfonate

[(2R,3S,4R,5S)-4-(benzylamino)-5-methoxy-3-(4-methylphenyl)sulfonyloxolan-2-yl]methyl methanesulfonate (PubChem CID 23727252) has the molecular formula C21H27NO7S2 and a molecular weight of 469.58 g/mol. Its IUPAC name is [(2R,3S,4R,5S)-4-(benzylamino)-5-methoxy-3-(4-methylphenyl)sulfonyloxolan-2-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[(2R,3S,4R,5S)-4-(benzylamino)-5-methoxy-3-(4-methylphenyl)sulfonyloxolan-2-yl]methyl methanesulfonate
PubChem CID23727252
Molecular FormulaC21H27NO7S2
Molecular Weight469.58 g/mol
Exact Mass469.12
IUPAC Name[(2R,3S,4R,5S)-4-(benzylamino)-5-methoxy-3-(4-methylphenyl)sulfonyloxolan-2-yl]methyl methanesulfonate
SMILESCO[C@H]1O[C@H](COS(C)(=O)=O)[C@@H](S(=O)(=O)c2ccc(C)cc2)[C@@H]1NCc1ccccc1
InChIInChI=1S/C21H27NO7S2/c1-15-9-11-17(12-10-15)31(25,26)20-18(14-28-30(3,23)24)29-21(27-2)19(20)22-13-16-7-5-4-6-8-16/h4-12,18-22H,13-14H2,1-3H3/t18-,19+,20-,21+/m1/s1
InChIKeyQBHKIPCXEJAYGE-MHTWAQMVSA-N
XLogP1.64
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.58
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(2R,3S,4R,5S)-4-(benzylamino)-5-methoxy-3-(4-methylphenyl)sulfonyloxolan-2-yl]methyl methanesulfonate with MolForge

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Related Compounds

(1S,2S,3S,4R,5R)-2-(Benzylamino)-4-(phenylsulfanyl)-6,8-dioxabicyclo[3.2.1]octan-3-OL
CID 25314372
2-[4-[[1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethylamino]methyl]phenyl]sulfonylethanol
CID 132388525
(3S,4S,5R)-4-(benzenesulfonyl)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methyl-1,2-oxazolidine
CID 12184227
(1R,3S,4R,5S)-N-benzyl-3-methoxy-5-(4-methylphenyl)sulfonyl-2-oxabicyclo[3.1.0]hexan-4-amine
CID 23727253
cHexNH(-2d)[Tos(-3d)][Bn(-5)]b-D-Araf1Me
CID 101861626
(E,1S)-2-(benzenesulfonyl)-N-benzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[(2R)-2-(methoxymethoxy)cyclopropyl]prop-2-en-1-amine
CID 134971093
1-(Benzylamino)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)-5-(4-methylphenyl)sulfonylpentan-3-one
CID 10551326
(1S)-N-benzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylsulfanylethanamine
CID 11290855
(1R)-N-benzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylsulfanylethanamine
CID 11484690
[(1S,2S,3S,4R,5R)-2-(benzylamino)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-4-yl] 4-methylbenzenesulfonate
CID 11486550
(2S,3R,4S,5R)-N-benzyl-2-methoxy-4-(4-methylphenyl)sulfonyl-5-(phenylmethoxymethyl)oxolan-3-amine
CID 11533126
(E,1S)-2-(benzenesulfonyl)-N-benzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[(1S,2R)-2-(methoxymethoxy)cyclopropyl]prop-2-en-1-amine
CID 11569368

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5S)-4-(benzylamino)-5-methoxy-3-(4-methylphenyl)sulfonyloxolan-2-yl]methyl methanesulfonate?
The IUPAC name of [(2R,3S,4R,5S)-4-(benzylamino)-5-methoxy-3-(4-methylphenyl)sulfonyloxolan-2-yl]methyl methanesulfonate (CID 23727252) is [(2R,3S,4R,5S)-4-(benzylamino)-5-methoxy-3-(4-methylphenyl)sulfonyloxolan-2-yl]methyl methanesulfonate.
What is the SMILES notation for [(2R,3S,4R,5S)-4-(benzylamino)-5-methoxy-3-(4-methylphenyl)sulfonyloxolan-2-yl]methyl methanesulfonate?
The canonical SMILES for [(2R,3S,4R,5S)-4-(benzylamino)-5-methoxy-3-(4-methylphenyl)sulfonyloxolan-2-yl]methyl methanesulfonate is CO[C@H]1O[C@H](COS(C)(=O)=O)[C@@H](S(=O)(=O)c2ccc(C)cc2)[C@@H]1NCc1ccccc1.
What is the InChIKey of [(2R,3S,4R,5S)-4-(benzylamino)-5-methoxy-3-(4-methylphenyl)sulfonyloxolan-2-yl]methyl methanesulfonate?
The InChIKey is QBHKIPCXEJAYGE-MHTWAQMVSA-N. The full InChI is InChI=1S/C21H27NO7S2/c1-15-9-11-17(12-10-15)31(25,26)20-18(14-28-30(3,23)24)29-21(27-2)19(20)22-13-16-7-5-4-6-8-16/h4-12,18-22H,13-14H2,1-3H3/t18-,19+,20-,21+/m1/s1.
What are the key properties of [(2R,3S,4R,5S)-4-(benzylamino)-5-methoxy-3-(4-methylphenyl)sulfonyloxolan-2-yl]methyl methanesulfonate?
[(2R,3S,4R,5S)-4-(benzylamino)-5-methoxy-3-(4-methylphenyl)sulfonyloxolan-2-yl]methyl methanesulfonate has a molecular weight of 469.58 g/mol, XLogP of 1.64, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5S)-4-(benzylamino)-5-methoxy-3-(4-methylphenyl)sulfonyloxolan-2-yl]methyl methanesulfonate is sourced from PubChem (CID 23727252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).