ethyl (3S)-2-thiophen-2-ylsulfonyl-2-azabicyclo[2.2.2]octane-3-carboxylate

C14H19NO4S2 — CID 59903361

IUPACethyl (3S)-2-thiophen-2-ylsulfonyl-2-azabicyclo[2.2.2]octane-3-carboxylate
SMILESCCOC(=O)[C@@H]1C2CCC(CC2)N1S(=O)(=O)c1cccs1
InChIInChI=1S/C14H19NO4S2/c1-2-19-14(16)13-10-5-7-11(8-6-10)15(13)21(17,18)12-4-3-9-20-12/h3-4,9-11,13H,2,5-8H2,1H3/t10?,11?,13-/m0/s1
InChIKeyDLZGJLUHGKISMT-XIVSLSHWSA-N
MW329.44 g/mol
LogP2.24
Rot. Bonds4

About ethyl (3S)-2-thiophen-2-ylsulfonyl-2-azabicyclo[2.2.2]octane-3-carboxylate

ethyl (3S)-2-thiophen-2-ylsulfonyl-2-azabicyclo[2.2.2]octane-3-carboxylate (PubChem CID 59903361) has the molecular formula C14H19NO4S2 and a molecular weight of 329.44 g/mol. Its IUPAC name is ethyl (3S)-2-thiophen-2-ylsulfonyl-2-azabicyclo[2.2.2]octane-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-2-thiophen-2-ylsulfonyl-2-azabicyclo[2.2.2]octane-3-carboxylate
PubChem CID59903361
Molecular FormulaC14H19NO4S2
Molecular Weight329.44 g/mol
Exact Mass329.08
IUPAC Nameethyl (3S)-2-thiophen-2-ylsulfonyl-2-azabicyclo[2.2.2]octane-3-carboxylate
SMILESCCOC(=O)[C@@H]1C2CCC(CC2)N1S(=O)(=O)c1cccs1
InChIInChI=1S/C14H19NO4S2/c1-2-19-14(16)13-10-5-7-11(8-6-10)15(13)21(17,18)12-4-3-9-20-12/h3-4,9-11,13H,2,5-8H2,1H3/t10?,11?,13-/m0/s1
InChIKeyDLZGJLUHGKISMT-XIVSLSHWSA-N
XLogP2.24
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (1S,3R,4R)-2-(4-methoxyphenyl)sulfonyl-2-azabicyclo[2.2.1]heptane-3-carboxylate
CID 86595840
ethyl 1-[(3S)-1-thiophen-2-ylsulfonylpiperidine-3-carbonyl]piperidine-4-carboxylate
CID 31943086
ethyl 1-[2-(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)oxypropanoyl]piperidine-4-carboxylate
CID 42901401
4-ethyl-1-thiophen-2-ylsulfonylpiperidine
CID 129259597
ethyl 4-[(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)amino]piperidine-1-carboxylate
CID 3244590
ethyl (3R)-2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.2]octane-3-carboxylate
CID 15782972
3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[(2-thiophen-2-ylsulfonyl-2-azabicyclo[2.2.2]octane-3-carbonyl)amino]propanoic acid
CID 10189325
ethyl 2-[(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)amino]thiophene-3-carboxylate
CID 41100010
ethyl 1-[(3R,4S)-1,1-dioxo-4-thiophen-2-ylsulfonylthiolan-3-yl]piperidine-4-carboxylate
CID 124654746
ethyl 7-naphthalen-2-ylsulfonyl-7-azabicyclo[4.2.1]nonane-8-carboxylate
CID 67155156
[2-(4-ethoxycarbonyl-2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate
CID 2454020
1-thiophen-2-ylsulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
CID 66471692

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-2-thiophen-2-ylsulfonyl-2-azabicyclo[2.2.2]octane-3-carboxylate?
The IUPAC name of ethyl (3S)-2-thiophen-2-ylsulfonyl-2-azabicyclo[2.2.2]octane-3-carboxylate (CID 59903361) is ethyl (3S)-2-thiophen-2-ylsulfonyl-2-azabicyclo[2.2.2]octane-3-carboxylate.
What is the SMILES notation for ethyl (3S)-2-thiophen-2-ylsulfonyl-2-azabicyclo[2.2.2]octane-3-carboxylate?
The canonical SMILES for ethyl (3S)-2-thiophen-2-ylsulfonyl-2-azabicyclo[2.2.2]octane-3-carboxylate is CCOC(=O)[C@@H]1C2CCC(CC2)N1S(=O)(=O)c1cccs1.
What is the InChIKey of ethyl (3S)-2-thiophen-2-ylsulfonyl-2-azabicyclo[2.2.2]octane-3-carboxylate?
The InChIKey is DLZGJLUHGKISMT-XIVSLSHWSA-N. The full InChI is InChI=1S/C14H19NO4S2/c1-2-19-14(16)13-10-5-7-11(8-6-10)15(13)21(17,18)12-4-3-9-20-12/h3-4,9-11,13H,2,5-8H2,1H3/t10?,11?,13-/m0/s1.
What are the key properties of ethyl (3S)-2-thiophen-2-ylsulfonyl-2-azabicyclo[2.2.2]octane-3-carboxylate?
ethyl (3S)-2-thiophen-2-ylsulfonyl-2-azabicyclo[2.2.2]octane-3-carboxylate has a molecular weight of 329.44 g/mol, XLogP of 2.24, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-2-thiophen-2-ylsulfonyl-2-azabicyclo[2.2.2]octane-3-carboxylate is sourced from PubChem (CID 59903361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).