ethyl (1R,2R,4S)-7-(5-chlorothiophen-2-yl)sulfonyl-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate

C15H20ClNO4S2 — CID 146038955

IUPACethyl (1R,2R,4S)-7-(5-chlorothiophen-2-yl)sulfonyl-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCCOC(=O)[C@]1(CC)C[C@@H]2CC[C@H]1N2S(=O)(=O)c1ccc(Cl)s1
InChIInChI=1S/C15H20ClNO4S2/c1-3-15(14(18)21-4-2)9-10-5-6-11(15)17(10)23(19,20)13-8-7-12(16)22-13/h7-8,10-11H,3-6,9H2,1-2H3/t10-,11+,15+/m0/s1
InChIKeyVHPRNDMOSSUGNU-FIXISWKDSA-N
MW377.92 g/mol
LogP3.29
Rot. Bonds5

About ethyl (1R,2R,4S)-7-(5-chlorothiophen-2-yl)sulfonyl-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate

ethyl (1R,2R,4S)-7-(5-chlorothiophen-2-yl)sulfonyl-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 146038955) has the molecular formula C15H20ClNO4S2 and a molecular weight of 377.92 g/mol. Its IUPAC name is ethyl (1R,2R,4S)-7-(5-chlorothiophen-2-yl)sulfonyl-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nameethyl (1R,2R,4S)-7-(5-chlorothiophen-2-yl)sulfonyl-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID146038955
Molecular FormulaC15H20ClNO4S2
Molecular Weight377.92 g/mol
Exact Mass377.05
IUPAC Nameethyl (1R,2R,4S)-7-(5-chlorothiophen-2-yl)sulfonyl-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCCOC(=O)[C@]1(CC)C[C@@H]2CC[C@H]1N2S(=O)(=O)c1ccc(Cl)s1
InChIInChI=1S/C15H20ClNO4S2/c1-3-15(14(18)21-4-2)9-10-5-6-11(15)17(10)23(19,20)13-8-7-12(16)22-13/h7-8,10-11H,3-6,9H2,1-2H3/t10-,11+,15+/m0/s1
InChIKeyVHPRNDMOSSUGNU-FIXISWKDSA-N
XLogP3.29
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.92
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (1R,2R,4S)-7-(5-chloro-2-methoxyphenyl)sulfonyl-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 146040902
ethyl (1R,2R,4S)-7-benzylsulfonyl-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 146042857
ethyl (1S,2S,4R)-7-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate;formic acid
CID 166599564
ethyl (1R,2R,4S)-2-ethyl-7-[(4-methylsulfonylphenyl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 146043740
ethyl (1R,2R,4S)-2-ethyl-7-[(5-ethylthiophen-2-yl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 146039112
ethyl (1R,2R,4S)-2-ethyl-7-[[4-(2-hydroxyethoxy)phenyl]methyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 146044843
(1S,2S,4R)-N-cyclopentyl-2-ethyl-7-(2-fluorophenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxamide
CID 169420612
ethyl 4-[(5-chlorothiophen-2-yl)sulfonylamino]piperidine-1-carboxylate
CID 2815498
ethyl (1S,2S,4R)-2-ethyl-7-(2-pyrazol-1-ylbenzoyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 164688116
ethyl (1S,2S,4R)-2-ethyl-7-(quinoline-6-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 164694293
ethyl (1S,2S,4R)-7-(1,3-benzodioxole-5-carbonyl)-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 164688168
ethyl N-[2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-ium-1-yl]acetyl]carbamate
CID 9304373

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,2R,4S)-7-(5-chlorothiophen-2-yl)sulfonyl-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of ethyl (1R,2R,4S)-7-(5-chlorothiophen-2-yl)sulfonyl-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate (CID 146038955) is ethyl (1R,2R,4S)-7-(5-chlorothiophen-2-yl)sulfonyl-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for ethyl (1R,2R,4S)-7-(5-chlorothiophen-2-yl)sulfonyl-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for ethyl (1R,2R,4S)-7-(5-chlorothiophen-2-yl)sulfonyl-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate is CCOC(=O)[C@]1(CC)C[C@@H]2CC[C@H]1N2S(=O)(=O)c1ccc(Cl)s1.
What is the InChIKey of ethyl (1R,2R,4S)-7-(5-chlorothiophen-2-yl)sulfonyl-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is VHPRNDMOSSUGNU-FIXISWKDSA-N. The full InChI is InChI=1S/C15H20ClNO4S2/c1-3-15(14(18)21-4-2)9-10-5-6-11(15)17(10)23(19,20)13-8-7-12(16)22-13/h7-8,10-11H,3-6,9H2,1-2H3/t10-,11+,15+/m0/s1.
What are the key properties of ethyl (1R,2R,4S)-7-(5-chlorothiophen-2-yl)sulfonyl-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate?
ethyl (1R,2R,4S)-7-(5-chlorothiophen-2-yl)sulfonyl-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 377.92 g/mol, XLogP of 3.29, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,2R,4S)-7-(5-chlorothiophen-2-yl)sulfonyl-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 146038955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).