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

C20H31NO6S — CID 11582370

IUPACN-[(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
SMILESCO[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1[C@@H](CS(=O)(=O)c1ccc(C)cc1)NC(C)C
InChIInChI=1S/C20H31NO6S/c1-12(2)21-15(11-28(22,23)14-9-7-13(3)8-10-14)16-17(24-6)18-19(25-16)27-20(4,5)26-18/h7-10,12,15-19,21H,11H2,1-6H3/t15-,16-,17+,18-,19-/m1/s1
InChIKeyMTTZRRNBRWOZCG-UJWQCDCRSA-N
MW413.54 g/mol
LogP2.03
Rot. Bonds7

About 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

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 (PubChem CID 11582370) has the molecular formula C20H31NO6S and a molecular weight of 413.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID11582370
Molecular FormulaC20H31NO6S
Molecular Weight413.54 g/mol
Exact Mass413.19
IUPAC NameN-[(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
SMILESCO[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1[C@@H](CS(=O)(=O)c1ccc(C)cc1)NC(C)C
InChIInChI=1S/C20H31NO6S/c1-12(2)21-15(11-28(22,23)14-9-7-13(3)8-10-14)16-17(24-6)18-19(25-16)27-20(4,5)26-18/h7-10,12,15-19,21H,11H2,1-6H3/t15-,16-,17+,18-,19-/m1/s1
InChIKeyMTTZRRNBRWOZCG-UJWQCDCRSA-N
XLogP2.03
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

N-[(1R)-1-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(1,3-dithian-2-yl)ethyl]-4-methylbenzenesulfonamide
CID 21600865
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
{(3S,4R)-4-[(4-methylphenyl)sulfonyl]-1,1-dioxidotetrahydro-3-thienyl}(tetrahydrofuran-2-ylmethyl)amine
CID 20897808
N-[(1S)-1-[(3aS,4S,6R,6aS)-4-dodecoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethyl]-4-methylbenzenesulfonamide
CID 69726712
1-[(1S)-1-[(3aS,4S,6R,6aS)-4-dodecoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethyl]-3-(4-methylphenyl)sulfonylurea
CID 69728166
(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
1-[(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]piperidine
CID 11590266
N-[(1S)-1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-(4-methylphenyl)sulfonylethyl]propan-2-amine
CID 11591253
(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
N-[(1S)-1-[(3aR,5R,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-(4-methylphenyl)sulfonylethyl]propan-2-amine
CID 11705839
BnNH(-2d)[Tos(-3d)][Mes(-5)]a-D-Araf1Me
CID 23727252

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 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)NC(C)C.
What is the InChIKey of 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?
The InChIKey is MTTZRRNBRWOZCG-UJWQCDCRSA-N. The full InChI is InChI=1S/C20H31NO6S/c1-12(2)21-15(11-28(22,23)14-9-7-13(3)8-10-14)16-17(24-6)18-19(25-16)27-20(4,5)26-18/h7-10,12,15-19,21H,11H2,1-6H3/t15-,16-,17+,18-,19-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 413.54 g/mol, XLogP of 2.03, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 11582370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).