[(2S,4aR,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] 3-morpholin-4-ylsulfonylbenzoate

C21H29NO5S — CID 11927980

IUPAC[(2S,4aR,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] 3-morpholin-4-ylsulfonylbenzoate
SMILESO=C(O[C@H]1CC[C@H]2CCCC[C@@H]2C1)c1cccc(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C21H29NO5S/c23-21(27-19-9-8-16-4-1-2-5-17(16)14-19)18-6-3-7-20(15-18)28(24,25)22-10-12-26-13-11-22/h3,6-7,15-17,19H,1-2,4-5,8-14H2/t16-,17-,19+/m1/s1
InChIKeyVBLZGFCJGUNZFL-LMMKCTJWSA-N
MW407.53 g/mol
LogP3.22
Rot. Bonds4

About [(2S,4aR,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] 3-morpholin-4-ylsulfonylbenzoate

[(2S,4aR,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] 3-morpholin-4-ylsulfonylbenzoate (PubChem CID 11927980) has the molecular formula C21H29NO5S and a molecular weight of 407.53 g/mol. Its IUPAC name is [(2S,4aR,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] 3-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Name[(2S,4aR,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] 3-morpholin-4-ylsulfonylbenzoate
PubChem CID11927980
Molecular FormulaC21H29NO5S
Molecular Weight407.53 g/mol
Exact Mass407.18
IUPAC Name[(2S,4aR,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] 3-morpholin-4-ylsulfonylbenzoate
SMILESO=C(O[C@H]1CC[C@H]2CCCC[C@@H]2C1)c1cccc(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C21H29NO5S/c23-21(27-19-9-8-16-4-1-2-5-17(16)14-19)18-6-3-7-20(15-18)28(24,25)22-10-12-26-13-11-22/h3,6-7,15-17,19H,1-2,4-5,8-14H2/t16-,17-,19+/m1/s1
InChIKeyVBLZGFCJGUNZFL-LMMKCTJWSA-N
XLogP3.22
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.53
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(2S,4aR,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] 3-morpholin-4-ylsulfonylbenzoate with MolForge

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Related Compounds

[(2S,4aS,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] 4-morpholin-4-ylsulfonylbenzoate
CID 11927989
ethyl 3-morpholin-4-ylsulfonylbenzoate
CID 793747
[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(3-morpholin-4-ylsulfonylphenyl)methanone
CID 9295928
phenyl 3-morpholin-4-ylsulfonylbenzoate
CID 2679267
N-cyclopentyl-N-cyclopropyl-3-morpholin-4-ylsulfonylbenzamide
CID 52568346
[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl] 3-morpholin-4-ylsulfonylbenzoate
CID 7981241
(2-cyclohexylpyrrolidin-1-yl)-(3-morpholin-4-ylsulfonylphenyl)methanone
CID 60534827
[2-(azepan-1-yl)-2-oxoethyl] 3-morpholin-4-ylsulfonylbenzoate
CID 16521666
(2,6-dimethylphenyl) 3-morpholin-4-ylsulfonylbenzoate
CID 2679308
[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 3-morpholin-4-ylsulfonylbenzoate
CID 7981258
(2-oxooxolan-3-yl) 3-pyrrolidin-1-ylsulfonylbenzoate
CID 4794362
N-cyclooctyl-N-methyl-3-morpholin-4-ylsulfonylbenzamide
CID 60610211

Frequently Asked Questions

What is the IUPAC name of [(2S,4aR,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] 3-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of [(2S,4aR,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] 3-morpholin-4-ylsulfonylbenzoate (CID 11927980) is [(2S,4aR,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] 3-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for [(2S,4aR,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] 3-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for [(2S,4aR,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] 3-morpholin-4-ylsulfonylbenzoate is O=C(O[C@H]1CC[C@H]2CCCC[C@@H]2C1)c1cccc(S(=O)(=O)N2CCOCC2)c1.
What is the InChIKey of [(2S,4aR,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] 3-morpholin-4-ylsulfonylbenzoate?
The InChIKey is VBLZGFCJGUNZFL-LMMKCTJWSA-N. The full InChI is InChI=1S/C21H29NO5S/c23-21(27-19-9-8-16-4-1-2-5-17(16)14-19)18-6-3-7-20(15-18)28(24,25)22-10-12-26-13-11-22/h3,6-7,15-17,19H,1-2,4-5,8-14H2/t16-,17-,19+/m1/s1.
What are the key properties of [(2S,4aR,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] 3-morpholin-4-ylsulfonylbenzoate?
[(2S,4aR,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] 3-morpholin-4-ylsulfonylbenzoate has a molecular weight of 407.53 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4aR,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] 3-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 11927980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).