(2S,3R,4S,5R)-N-benzyl-2-methoxy-4-(4-methylphenyl)sulfonyl-5-(phenylmethoxymethyl)oxolan-3-amine

C27H31NO5S — CID 11533126

IUPAC(2S,3R,4S,5R)-N-benzyl-2-methoxy-4-(4-methylphenyl)sulfonyl-5-(phenylmethoxymethyl)oxolan-3-amine
SMILESCO[C@H]1O[C@H](COCc2ccccc2)[C@@H](S(=O)(=O)c2ccc(C)cc2)[C@@H]1NCc1ccccc1
InChIInChI=1S/C27H31NO5S/c1-20-13-15-23(16-14-20)34(29,30)26-24(19-32-18-22-11-7-4-8-12-22)33-27(31-2)25(26)28-17-21-9-5-3-6-10-21/h3-16,24-28H,17-19H2,1-2H3/t24-,25+,26-,27+/m1/s1
InChIKeyOAJCWSKFOWRQTB-RAVGUYNFSA-N
MW481.61 g/mol
LogP3.88
Rot. Bonds10

About (2S,3R,4S,5R)-N-benzyl-2-methoxy-4-(4-methylphenyl)sulfonyl-5-(phenylmethoxymethyl)oxolan-3-amine

(2S,3R,4S,5R)-N-benzyl-2-methoxy-4-(4-methylphenyl)sulfonyl-5-(phenylmethoxymethyl)oxolan-3-amine (PubChem CID 11533126) has the molecular formula C27H31NO5S and a molecular weight of 481.61 g/mol. Its IUPAC name is (2S,3R,4S,5R)-N-benzyl-2-methoxy-4-(4-methylphenyl)sulfonyl-5-(phenylmethoxymethyl)oxolan-3-amine.

Molecular Properties

Compound Name(2S,3R,4S,5R)-N-benzyl-2-methoxy-4-(4-methylphenyl)sulfonyl-5-(phenylmethoxymethyl)oxolan-3-amine
PubChem CID11533126
Molecular FormulaC27H31NO5S
Molecular Weight481.61 g/mol
Exact Mass481.19
IUPAC Name(2S,3R,4S,5R)-N-benzyl-2-methoxy-4-(4-methylphenyl)sulfonyl-5-(phenylmethoxymethyl)oxolan-3-amine
SMILESCO[C@H]1O[C@H](COCc2ccccc2)[C@@H](S(=O)(=O)c2ccc(C)cc2)[C@@H]1NCc1ccccc1
InChIInChI=1S/C27H31NO5S/c1-20-13-15-23(16-14-20)34(29,30)26-24(19-32-18-22-11-7-4-8-12-22)33-27(31-2)25(26)28-17-21-9-5-3-6-10-21/h3-16,24-28H,17-19H2,1-2H3/t24-,25+,26-,27+/m1/s1
InChIKeyOAJCWSKFOWRQTB-RAVGUYNFSA-N
XLogP3.88
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.61
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S,3R,4S,5R)-N-benzyl-2-methoxy-4-(4-methylphenyl)sulfonyl-5-(phenylmethoxymethyl)oxolan-3-amine with MolForge

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Related Compounds

(2R,4aR,6S,7S,8R,8aR)-8-(benzenesulfonyl)-6-methoxy-N-(2-methylpropyl)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-amine
CID 10600096
(2R,4aR,6R,7S,8R,8aR)-8-(benzenesulfonyl)-6-methoxy-N-(2-methylpropyl)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-amine
CID 11798243
(1R,3S,4R,5S)-N-benzyl-3-methoxy-5-(4-methylphenyl)sulfonyl-2-oxabicyclo[3.1.0]hexan-4-amine
CID 23727253
pyrrolidino(-2d)[Tos(-3d)][Bn(-5)]b-D-Araf1Me
CID 24894582
cHexNH(-2d)[Tos(-3d)][Bn(-5)]b-D-Araf1Me
CID 101861626
Methyl 2-N-Benzylamino-2,3-dideoxy-4,6-O-(phenyl methylene)-3-C-phenylsulfonyl a\-D-glucopyranoside
CID 168307734
Methyl 2-N-Benzylamino-2,3-dideoxy-4,6-O-(phenyl methylene)-3-C-phenylsulfonyl b\-D-glucopyranoside
CID 168307735
(4aR,6S,7S,8R,8aR)-8-(benzenesulfonyl)-N-benzyl-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-amine
CID 101067777
(2R)-1-(benzenesulfonyl)-N-benzyl-3-phenylmethoxypropan-2-amine
CID 10960244
(2R)-1-(benzenesulfonyl)-N-benzyl-N-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-phenylmethoxypropan-2-amine
CID 10962270
(1S)-1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-N-benzyl-2-(4-methylphenyl)sulfonylethanamine
CID 11504786
1-[(3aR,5R,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-N-benzyl-2-(4-methylphenyl)sulfonylethanamine
CID 11512177

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R)-N-benzyl-2-methoxy-4-(4-methylphenyl)sulfonyl-5-(phenylmethoxymethyl)oxolan-3-amine?
The IUPAC name of (2S,3R,4S,5R)-N-benzyl-2-methoxy-4-(4-methylphenyl)sulfonyl-5-(phenylmethoxymethyl)oxolan-3-amine (CID 11533126) is (2S,3R,4S,5R)-N-benzyl-2-methoxy-4-(4-methylphenyl)sulfonyl-5-(phenylmethoxymethyl)oxolan-3-amine.
What is the SMILES notation for (2S,3R,4S,5R)-N-benzyl-2-methoxy-4-(4-methylphenyl)sulfonyl-5-(phenylmethoxymethyl)oxolan-3-amine?
The canonical SMILES for (2S,3R,4S,5R)-N-benzyl-2-methoxy-4-(4-methylphenyl)sulfonyl-5-(phenylmethoxymethyl)oxolan-3-amine is CO[C@H]1O[C@H](COCc2ccccc2)[C@@H](S(=O)(=O)c2ccc(C)cc2)[C@@H]1NCc1ccccc1.
What is the InChIKey of (2S,3R,4S,5R)-N-benzyl-2-methoxy-4-(4-methylphenyl)sulfonyl-5-(phenylmethoxymethyl)oxolan-3-amine?
The InChIKey is OAJCWSKFOWRQTB-RAVGUYNFSA-N. The full InChI is InChI=1S/C27H31NO5S/c1-20-13-15-23(16-14-20)34(29,30)26-24(19-32-18-22-11-7-4-8-12-22)33-27(31-2)25(26)28-17-21-9-5-3-6-10-21/h3-16,24-28H,17-19H2,1-2H3/t24-,25+,26-,27+/m1/s1.
What are the key properties of (2S,3R,4S,5R)-N-benzyl-2-methoxy-4-(4-methylphenyl)sulfonyl-5-(phenylmethoxymethyl)oxolan-3-amine?
(2S,3R,4S,5R)-N-benzyl-2-methoxy-4-(4-methylphenyl)sulfonyl-5-(phenylmethoxymethyl)oxolan-3-amine has a molecular weight of 481.61 g/mol, XLogP of 3.88, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5R)-N-benzyl-2-methoxy-4-(4-methylphenyl)sulfonyl-5-(phenylmethoxymethyl)oxolan-3-amine is sourced from PubChem (CID 11533126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).