methyl (2S,3aS,7aR)-1-(benzenesulfonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate

C16H21NO4S — CID 124794051

IUPACmethyl (2S,3aS,7aR)-1-(benzenesulfonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H]2CCCC[C@H]2N1S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H21NO4S/c1-21-16(18)15-11-12-7-5-6-10-14(12)17(15)22(19,20)13-8-3-2-4-9-13/h2-4,8-9,12,14-15H,5-7,10-11H2,1H3/t12-,14+,15-/m0/s1
InChIKeyYXOBGOLUMJCOIZ-CFVMTHIKSA-N
MW323.41 g/mol
LogP2.18
Rot. Bonds3

About methyl (2S,3aS,7aR)-1-(benzenesulfonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate

methyl (2S,3aS,7aR)-1-(benzenesulfonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate (PubChem CID 124794051) has the molecular formula C16H21NO4S and a molecular weight of 323.41 g/mol. Its IUPAC name is methyl (2S,3aS,7aR)-1-(benzenesulfonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3aS,7aR)-1-(benzenesulfonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
PubChem CID124794051
Molecular FormulaC16H21NO4S
Molecular Weight323.41 g/mol
Exact Mass323.12
IUPAC Namemethyl (2S,3aS,7aR)-1-(benzenesulfonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H]2CCCC[C@H]2N1S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H21NO4S/c1-21-16(18)15-11-12-7-5-6-10-14(12)17(15)22(19,20)13-8-3-2-4-9-13/h2-4,8-9,12,14-15H,5-7,10-11H2,1H3/t12-,14+,15-/m0/s1
InChIKeyYXOBGOLUMJCOIZ-CFVMTHIKSA-N
XLogP2.18
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.41
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl (2S,3aS,7aR)-1-(benzenesulfonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate with MolForge

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Related Compounds

methyl 1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 51335874
methyl (2S,3aR,7aR)-1-(3,5-difluorophenyl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 124792975
methyl (2S,3aR,7aR)-1-(2-nitrophenyl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 124788916
1-(benzenesulfonyl)-N-(2-phenylethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 86776075
methyl (2S,3aR,7aS)-1-(3-acetamido-4-methoxyphenyl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 98681310
methyl 1-(2-fluoro-5-methylphenyl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 55691626
methyl 1-(benzenesulfonyl)pyrrolidine-2-carboxylate
CID 610805
methyl (2S,3aS,7aS)-1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 11162004
(2S,3aS,7aR)-1-(benzenesulfonyl)-N-(pyridin-2-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 124734521
methyl 1-(2-methyl-5-nitrophenyl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 51335872
benzyl (2S,3aR,7aR)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 124868817
(3aR,6aR)-1-[4-[4-(benzenesulfonamido)phenyl]phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid
CID 59424895

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3aS,7aR)-1-(benzenesulfonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
The IUPAC name of methyl (2S,3aS,7aR)-1-(benzenesulfonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate (CID 124794051) is methyl (2S,3aS,7aR)-1-(benzenesulfonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate.
What is the SMILES notation for methyl (2S,3aS,7aR)-1-(benzenesulfonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
The canonical SMILES for methyl (2S,3aS,7aR)-1-(benzenesulfonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate is COC(=O)[C@@H]1C[C@@H]2CCCC[C@H]2N1S(=O)(=O)c1ccccc1.
What is the InChIKey of methyl (2S,3aS,7aR)-1-(benzenesulfonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
The InChIKey is YXOBGOLUMJCOIZ-CFVMTHIKSA-N. The full InChI is InChI=1S/C16H21NO4S/c1-21-16(18)15-11-12-7-5-6-10-14(12)17(15)22(19,20)13-8-3-2-4-9-13/h2-4,8-9,12,14-15H,5-7,10-11H2,1H3/t12-,14+,15-/m0/s1.
What are the key properties of methyl (2S,3aS,7aR)-1-(benzenesulfonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
methyl (2S,3aS,7aR)-1-(benzenesulfonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate has a molecular weight of 323.41 g/mol, XLogP of 2.18, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3aS,7aR)-1-(benzenesulfonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate is sourced from PubChem (CID 124794051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).