2-[8-hydroxy-3-(methanesulfonamidomethyl)-6a,10b-dimethyl-4a,5,6,7,8,9,10,10a-octahydro-1H-naphtho[2,1-d][1,3]dioxin-7-yl]-N-(thiophen-2-ylmethyl)acetamide

C23H36N2O6S2 — CID 3763478

IUPAC2-[8-hydroxy-3-(methanesulfonamidomethyl)-6a,10b-dimethyl-4a,5,6,7,8,9,10,10a-octahydro-1H-naphtho[2,1-d][1,3]dioxin-7-yl]-N-(thiophen-2-ylmethyl)acetamide
SMILESCC12COC(CNS(C)(=O)=O)OC1CCC1(C)C(CC(=O)NCc3cccs3)C(O)CCC21
InChIInChI=1S/C23H36N2O6S2/c1-22-9-8-19-23(2,14-30-21(31-19)13-25-33(3,28)29)18(22)7-6-17(26)16(22)11-20(27)24-12-15-5-4-10-32-15/h4-5,10,16-19,21,25-26H,6-9,11-14H2,1-3H3,(H,24,27)
InChIKeyGVIRTMXMMJCCMB-UHFFFAOYSA-N
MW500.68 g/mol
LogP2.24
Rot. Bonds7

About 2-[8-hydroxy-3-(methanesulfonamidomethyl)-6a,10b-dimethyl-4a,5,6,7,8,9,10,10a-octahydro-1H-naphtho[2,1-d][1,3]dioxin-7-yl]-N-(thiophen-2-ylmethyl)acetamide

2-[8-hydroxy-3-(methanesulfonamidomethyl)-6a,10b-dimethyl-4a,5,6,7,8,9,10,10a-octahydro-1H-naphtho[2,1-d][1,3]dioxin-7-yl]-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 3763478) has the molecular formula C23H36N2O6S2 and a molecular weight of 500.68 g/mol. Its IUPAC name is 2-[8-hydroxy-3-(methanesulfonamidomethyl)-6a,10b-dimethyl-4a,5,6,7,8,9,10,10a-octahydro-1H-naphtho[2,1-d][1,3]dioxin-7-yl]-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[8-hydroxy-3-(methanesulfonamidomethyl)-6a,10b-dimethyl-4a,5,6,7,8,9,10,10a-octahydro-1H-naphtho[2,1-d][1,3]dioxin-7-yl]-N-(thiophen-2-ylmethyl)acetamide
PubChem CID3763478
Molecular FormulaC23H36N2O6S2
Molecular Weight500.68 g/mol
Exact Mass500.20
IUPAC Name2-[8-hydroxy-3-(methanesulfonamidomethyl)-6a,10b-dimethyl-4a,5,6,7,8,9,10,10a-octahydro-1H-naphtho[2,1-d][1,3]dioxin-7-yl]-N-(thiophen-2-ylmethyl)acetamide
SMILESCC12COC(CNS(C)(=O)=O)OC1CCC1(C)C(CC(=O)NCc3cccs3)C(O)CCC21
InChIInChI=1S/C23H36N2O6S2/c1-22-9-8-19-23(2,14-30-21(31-19)13-25-33(3,28)29)18(22)7-6-17(26)16(22)11-20(27)24-12-15-5-4-10-32-15/h4-5,10,16-19,21,25-26H,6-9,11-14H2,1-3H3,(H,24,27)
InChIKeyGVIRTMXMMJCCMB-UHFFFAOYSA-N
XLogP2.24
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.68
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[8-hydroxy-3-(methanesulfonamidomethyl)-6a,10b-dimethyl-4a,5,6,7,8,9,10,10a-octahydro-1H-naphtho[2,1-d][1,3]dioxin-7-yl]-N-(thiophen-2-ylmethyl)acetamide with MolForge

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Related Compounds

2-[(3R,4aR,6aR,7S,8R,10aS,10bR)-8-hydroxy-3-(methoxymethyl)-6a,10b-dimethyl-4a,5,6,7,8,9,10,10a-octahydro-1H-naphtho[2,1-d][1,3]dioxin-7-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 11884946
2-[(3R,4aR,6aR,7S,8R,10bR)-3-benzyl-8-hydroxy-6a,10b-dimethyl-4a,5,6,7,8,9,10,10a-octahydro-1H-naphtho[2,1-d][1,3]dioxin-7-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 23872016
N-[[7-[2-[(3,5-difluorophenyl)methylamino]-2-oxoethyl]-8-hydroxy-6a,10b-dimethyl-4a,5,6,7,8,9,10,10a-octahydro-1H-naphtho[2,1-d][1,3]dioxin-3-yl]methyl]cyclopentanecarboxamide
CID 3872722
N-[(4-fluorophenyl)methyl]-2-[8-hydroxy-6a,10b-dimethyl-3-(phenoxymethyl)-4a,5,6,7,8,9,10,10a-octahydro-1H-naphtho[2,1-d][1,3]dioxin-7-yl]acetamide
CID 5102569
2-[(3R,4aR,6aR,7S,8R,10aR,10bR)-8-hydroxy-3-(methoxymethyl)-6a,10b-dimethyl-4a,5,6,7,8,9,10,10a-octahydro-1H-naphtho[2,1-d][1,3]dioxin-7-yl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide
CID 11884933
[(1R,2R,4aR,5S,6R)-6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-5-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-ethylcarbamate
CID 44716869
[(1R,2R,4aR,5S,6R,8aR)-6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-5-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-phenylcarbamate
CID 163101672
N-[[(3R,4aR,6aR,7S,8R,10aS,10bR)-8-hydroxy-6a,10b-dimethyl-7-(2-oxo-2-piperidin-1-ylethyl)-4a,5,6,7,8,9,10,10a-octahydro-1H-naphtho[2,1-d][1,3]dioxin-3-yl]methyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 11885003
3-(methanesulfonamido)-N-(thiophen-2-ylmethyl)propanamide
CID 47028254
3-methylsulfonyl-N-(thiophen-2-ylmethyl)propanamide
CID 131909908
2-[(1S,2R,5R,6R,8aR)-2,6-dihydroxy-5-(hydroxymethyl)-5,8a-dimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 44716974
1-(1-cyclopropylethyl)-3-(thiophen-2-ylmethyl)urea
CID 47125498

Frequently Asked Questions

What is the IUPAC name of 2-[8-hydroxy-3-(methanesulfonamidomethyl)-6a,10b-dimethyl-4a,5,6,7,8,9,10,10a-octahydro-1H-naphtho[2,1-d][1,3]dioxin-7-yl]-N-(thiophen-2-ylmethyl)acetamide?
The IUPAC name of 2-[8-hydroxy-3-(methanesulfonamidomethyl)-6a,10b-dimethyl-4a,5,6,7,8,9,10,10a-octahydro-1H-naphtho[2,1-d][1,3]dioxin-7-yl]-N-(thiophen-2-ylmethyl)acetamide (CID 3763478) is 2-[8-hydroxy-3-(methanesulfonamidomethyl)-6a,10b-dimethyl-4a,5,6,7,8,9,10,10a-octahydro-1H-naphtho[2,1-d][1,3]dioxin-7-yl]-N-(thiophen-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[8-hydroxy-3-(methanesulfonamidomethyl)-6a,10b-dimethyl-4a,5,6,7,8,9,10,10a-octahydro-1H-naphtho[2,1-d][1,3]dioxin-7-yl]-N-(thiophen-2-ylmethyl)acetamide?
The canonical SMILES for 2-[8-hydroxy-3-(methanesulfonamidomethyl)-6a,10b-dimethyl-4a,5,6,7,8,9,10,10a-octahydro-1H-naphtho[2,1-d][1,3]dioxin-7-yl]-N-(thiophen-2-ylmethyl)acetamide is CC12COC(CNS(C)(=O)=O)OC1CCC1(C)C(CC(=O)NCc3cccs3)C(O)CCC21.
What is the InChIKey of 2-[8-hydroxy-3-(methanesulfonamidomethyl)-6a,10b-dimethyl-4a,5,6,7,8,9,10,10a-octahydro-1H-naphtho[2,1-d][1,3]dioxin-7-yl]-N-(thiophen-2-ylmethyl)acetamide?
The InChIKey is GVIRTMXMMJCCMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N2O6S2/c1-22-9-8-19-23(2,14-30-21(31-19)13-25-33(3,28)29)18(22)7-6-17(26)16(22)11-20(27)24-12-15-5-4-10-32-15/h4-5,10,16-19,21,25-26H,6-9,11-14H2,1-3H3,(H,24,27).
What are the key properties of 2-[8-hydroxy-3-(methanesulfonamidomethyl)-6a,10b-dimethyl-4a,5,6,7,8,9,10,10a-octahydro-1H-naphtho[2,1-d][1,3]dioxin-7-yl]-N-(thiophen-2-ylmethyl)acetamide?
2-[8-hydroxy-3-(methanesulfonamidomethyl)-6a,10b-dimethyl-4a,5,6,7,8,9,10,10a-octahydro-1H-naphtho[2,1-d][1,3]dioxin-7-yl]-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 500.68 g/mol, XLogP of 2.24, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-hydroxy-3-(methanesulfonamidomethyl)-6a,10b-dimethyl-4a,5,6,7,8,9,10,10a-octahydro-1H-naphtho[2,1-d][1,3]dioxin-7-yl]-N-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 3763478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).