(1S)-1-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-N-benzyl-2-(4-methylphenyl)sulfonylethanamine

C24H31NO6S — CID 11655563

IUPAC(1S)-1-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-N-benzyl-2-(4-methylphenyl)sulfonylethanamine
SMILESCO[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1[C@@H](CS(=O)(=O)c1ccc(C)cc1)NCc1ccccc1
InChIInChI=1S/C24H31NO6S/c1-16-10-12-18(13-11-16)32(26,27)15-19(25-14-17-8-6-5-7-9-17)20-21(28-4)22-23(29-20)31-24(2,3)30-22/h5-13,19-23,25H,14-15H2,1-4H3/t19-,20-,21+,22-,23-/m1/s1
InChIKeyUOTISNMVTUQXGP-XNBWIAOKSA-N
MW461.58 g/mol
LogP2.82
Rot. Bonds8

About (1S)-1-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-N-benzyl-2-(4-methylphenyl)sulfonylethanamine

(1S)-1-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-N-benzyl-2-(4-methylphenyl)sulfonylethanamine (PubChem CID 11655563) has the molecular formula C24H31NO6S and a molecular weight of 461.58 g/mol. Its IUPAC name is (1S)-1-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-N-benzyl-2-(4-methylphenyl)sulfonylethanamine.

Molecular Properties

Compound Name(1S)-1-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-N-benzyl-2-(4-methylphenyl)sulfonylethanamine
PubChem CID11655563
Molecular FormulaC24H31NO6S
Molecular Weight461.58 g/mol
Exact Mass461.19
IUPAC Name(1S)-1-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-N-benzyl-2-(4-methylphenyl)sulfonylethanamine
SMILESCO[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1[C@@H](CS(=O)(=O)c1ccc(C)cc1)NCc1ccccc1
InChIInChI=1S/C24H31NO6S/c1-16-10-12-18(13-11-16)32(26,27)15-19(25-14-17-8-6-5-7-9-17)20-21(28-4)22-23(29-20)31-24(2,3)30-22/h5-13,19-23,25H,14-15H2,1-4H3/t19-,20-,21+,22-,23-/m1/s1
InChIKeyUOTISNMVTUQXGP-XNBWIAOKSA-N
XLogP2.82
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.58
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (1S)-1-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-N-benzyl-2-(4-methylphenyl)sulfonylethanamine with MolForge

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Related Compounds

2-[4-[[1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethylamino]methyl]phenyl]sulfonylethanol
CID 132388525
(1R,3S,4R,5S)-N-benzyl-3-methoxy-5-(4-methylphenyl)sulfonyl-2-oxabicyclo[3.1.0]hexan-4-amine
CID 23727253
1-[(1R)-1-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-(4-methylphenyl)sulfonylethyl]piperidine
CID 101772519
(2S,4S)-1-benzyl-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-(tosylamine)pyrrolidine
CID 139193382
[(3aS,4R,6aR)-5-benzyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methyl 4-methylbenzenesulfonate
CID 177698841
toluene-4-sulfonic acid (3R,3aS,6S,6aR)-6-benzylamino-hexahydro-furo[3,2-b]furan-3-yl ester
CID 131744584
1-(Benzylamino)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)-5-(4-methylphenyl)sulfonylpentan-3-one
CID 10551326
(3aR,4R,6aS)-4-(benzenesulfonylmethyl)-5-benzyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole
CID 11349724
(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
(2S,3R,4S,5R)-N-benzyl-2-methoxy-4-(4-methylphenyl)sulfonyl-5-(phenylmethoxymethyl)oxolan-3-amine
CID 11533126
N-[(1S)-1-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-(4-methylphenyl)sulfonylethyl]propan-2-amine
CID 11582370

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-N-benzyl-2-(4-methylphenyl)sulfonylethanamine?
The IUPAC name of (1S)-1-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-N-benzyl-2-(4-methylphenyl)sulfonylethanamine (CID 11655563) is (1S)-1-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-N-benzyl-2-(4-methylphenyl)sulfonylethanamine.
What is the SMILES notation for (1S)-1-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-N-benzyl-2-(4-methylphenyl)sulfonylethanamine?
The canonical SMILES for (1S)-1-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-N-benzyl-2-(4-methylphenyl)sulfonylethanamine is CO[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1[C@@H](CS(=O)(=O)c1ccc(C)cc1)NCc1ccccc1.
What is the InChIKey of (1S)-1-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-N-benzyl-2-(4-methylphenyl)sulfonylethanamine?
The InChIKey is UOTISNMVTUQXGP-XNBWIAOKSA-N. The full InChI is InChI=1S/C24H31NO6S/c1-16-10-12-18(13-11-16)32(26,27)15-19(25-14-17-8-6-5-7-9-17)20-21(28-4)22-23(29-20)31-24(2,3)30-22/h5-13,19-23,25H,14-15H2,1-4H3/t19-,20-,21+,22-,23-/m1/s1.
What are the key properties of (1S)-1-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-N-benzyl-2-(4-methylphenyl)sulfonylethanamine?
(1S)-1-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-N-benzyl-2-(4-methylphenyl)sulfonylethanamine has a molecular weight of 461.58 g/mol, XLogP of 2.82, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-N-benzyl-2-(4-methylphenyl)sulfonylethanamine is sourced from PubChem (CID 11655563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).