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

C21H29NO5S — CID 11927989

IUPAC[(2S,4aS,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] 4-morpholin-4-ylsulfonylbenzoate
SMILESO=C(O[C@H]1CC[C@@H]2CCCC[C@@H]2C1)c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIInChI=1S/C21H29NO5S/c23-21(27-19-8-5-16-3-1-2-4-18(16)15-19)17-6-9-20(10-7-17)28(24,25)22-11-13-26-14-12-22/h6-7,9-10,16,18-19H,1-5,8,11-15H2/t16-,18+,19-/m0/s1
InChIKeyHTXPMHSCDQHGMO-UHOSZYNNSA-N
MW407.53 g/mol
LogP3.22
Rot. Bonds4

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

[(2S,4aS,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] 4-morpholin-4-ylsulfonylbenzoate (PubChem CID 11927989) has the molecular formula C21H29NO5S and a molecular weight of 407.53 g/mol. Its IUPAC name is [(2S,4aS,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] 4-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Name[(2S,4aS,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] 4-morpholin-4-ylsulfonylbenzoate
PubChem CID11927989
Molecular FormulaC21H29NO5S
Molecular Weight407.53 g/mol
Exact Mass407.18
IUPAC Name[(2S,4aS,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] 4-morpholin-4-ylsulfonylbenzoate
SMILESO=C(O[C@H]1CC[C@@H]2CCCC[C@@H]2C1)c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIInChI=1S/C21H29NO5S/c23-21(27-19-8-5-16-3-1-2-4-18(16)15-19)17-6-9-20(10-7-17)28(24,25)22-11-13-26-14-12-22/h6-7,9-10,16,18-19H,1-5,8,11-15H2/t16-,18+,19-/m0/s1
InChIKeyHTXPMHSCDQHGMO-UHOSZYNNSA-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

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Related Compounds

[(2S,4aR,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] 3-morpholin-4-ylsulfonylbenzoate
CID 11927980
[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(4-morpholin-4-ylsulfonylphenyl)methanone
CID 8803149
[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(4-morpholin-4-ylsulfonylphenyl)methanone
CID 8802986
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-morpholin-4-ylsulfonylbenzoate
CID 7119219
[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 4-morpholin-4-ylsulfonylbenzoate
CID 46788535
1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-(4-morpholin-4-ylsulfonylphenoxy)ethanone
CID 9333015
methyl 4-[(4-morpholin-4-ylsulfonylphenyl)sulfamoylmethyl]benzoate
CID 28632468
morpholin-4-yl-[4-(4-morpholin-4-ylsulfonylphenyl)sulfonylpiperazin-1-yl]methanone
CID 24603019
[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 4-morpholin-4-ylsulfonylbenzoate
CID 7918875
[2-(4-morpholin-4-ylsulfonylphenyl)-2-oxoethyl] benzoate
CID 7868503
[2-(4-morpholin-4-ylsulfonylphenyl)-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate
CID 7932691
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CID 18146406

Frequently Asked Questions

What is the IUPAC name of [(2S,4aS,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] 4-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of [(2S,4aS,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] 4-morpholin-4-ylsulfonylbenzoate (CID 11927989) is [(2S,4aS,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] 4-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for [(2S,4aS,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] 4-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for [(2S,4aS,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] 4-morpholin-4-ylsulfonylbenzoate is O=C(O[C@H]1CC[C@@H]2CCCC[C@@H]2C1)c1ccc(S(=O)(=O)N2CCOCC2)cc1.
What is the InChIKey of [(2S,4aS,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] 4-morpholin-4-ylsulfonylbenzoate?
The InChIKey is HTXPMHSCDQHGMO-UHOSZYNNSA-N. The full InChI is InChI=1S/C21H29NO5S/c23-21(27-19-8-5-16-3-1-2-4-18(16)15-19)17-6-9-20(10-7-17)28(24,25)22-11-13-26-14-12-22/h6-7,9-10,16,18-19H,1-5,8,11-15H2/t16-,18+,19-/m0/s1.
What are the key properties of [(2S,4aS,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] 4-morpholin-4-ylsulfonylbenzoate?
[(2S,4aS,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] 4-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,4aS,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] 4-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 11927989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).