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

C18H24ClNO5S — CID 146040902

IUPACethyl (1R,2R,4S)-7-(5-chloro-2-methoxyphenyl)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)c1cc(Cl)ccc1OC
InChIInChI=1S/C18H24ClNO5S/c1-4-18(17(21)25-5-2)11-13-7-9-16(18)20(13)26(22,23)15-10-12(19)6-8-14(15)24-3/h6,8,10,13,16H,4-5,7,9,11H2,1-3H3/t13-,16+,18+/m0/s1
InChIKeyKZDVXLHHQVNNFS-FDQGKXFDSA-N
MW401.91 g/mol
LogP3.23
Rot. Bonds6

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

ethyl (1R,2R,4S)-7-(5-chloro-2-methoxyphenyl)sulfonyl-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 146040902) has the molecular formula C18H24ClNO5S and a molecular weight of 401.91 g/mol. Its IUPAC name is ethyl (1R,2R,4S)-7-(5-chloro-2-methoxyphenyl)sulfonyl-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nameethyl (1R,2R,4S)-7-(5-chloro-2-methoxyphenyl)sulfonyl-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID146040902
Molecular FormulaC18H24ClNO5S
Molecular Weight401.91 g/mol
Exact Mass401.11
IUPAC Nameethyl (1R,2R,4S)-7-(5-chloro-2-methoxyphenyl)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)c1cc(Cl)ccc1OC
InChIInChI=1S/C18H24ClNO5S/c1-4-18(17(21)25-5-2)11-13-7-9-16(18)20(13)26(22,23)15-10-12(19)6-8-14(15)24-3/h6,8,10,13,16H,4-5,7,9,11H2,1-3H3/t13-,16+,18+/m0/s1
InChIKeyKZDVXLHHQVNNFS-FDQGKXFDSA-N
XLogP3.23
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.91
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (1R,2R,4S)-7-(5-chlorothiophen-2-yl)sulfonyl-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 146038955
ethyl (1R,2R,4S)-2-ethyl-7-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 146038567
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
(1S,2S,4R)-N-cyclopentyl-2-ethyl-7-(2-fluorophenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxamide
CID 169420612
1-(5-chloro-2-methoxyphenyl)sulfonyl-2,5-dihydropyrrole
CID 3291316
N-butan-2-yl-1-(5-chloro-2-methoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 113002889
(3R,4R)-1-(5-chloro-2-methoxyphenyl)sulfonyl-4-cyclopropylpyrrolidine-3-carboxylic acid
CID 133114332
ethyl (1S,2S,4R)-2-ethyl-7-(quinoline-6-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 164694293
(3R,4R)-4-amino-1-(5-chloro-2-methoxyphenyl)sulfonylpyrrolidin-3-ol;hydrochloride
CID 154911275
ethyl (1R,2R,4S)-2-ethyl-7-[[4-(2-hydroxyethoxy)phenyl]methyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 146044843
methyl (2S)-6-(5-chloro-2-methoxyphenyl)sulfonyl-6-azaspiro[2.5]octane-2-carboxylate
CID 129479758
ethyl (1S,2S,4R)-7-(1,3-benzodioxole-5-carbonyl)-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 164688168

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,2R,4S)-7-(5-chloro-2-methoxyphenyl)sulfonyl-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of ethyl (1R,2R,4S)-7-(5-chloro-2-methoxyphenyl)sulfonyl-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate (CID 146040902) is ethyl (1R,2R,4S)-7-(5-chloro-2-methoxyphenyl)sulfonyl-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for ethyl (1R,2R,4S)-7-(5-chloro-2-methoxyphenyl)sulfonyl-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for ethyl (1R,2R,4S)-7-(5-chloro-2-methoxyphenyl)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)c1cc(Cl)ccc1OC.
What is the InChIKey of ethyl (1R,2R,4S)-7-(5-chloro-2-methoxyphenyl)sulfonyl-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is KZDVXLHHQVNNFS-FDQGKXFDSA-N. The full InChI is InChI=1S/C18H24ClNO5S/c1-4-18(17(21)25-5-2)11-13-7-9-16(18)20(13)26(22,23)15-10-12(19)6-8-14(15)24-3/h6,8,10,13,16H,4-5,7,9,11H2,1-3H3/t13-,16+,18+/m0/s1.
What are the key properties of ethyl (1R,2R,4S)-7-(5-chloro-2-methoxyphenyl)sulfonyl-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate?
ethyl (1R,2R,4S)-7-(5-chloro-2-methoxyphenyl)sulfonyl-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 401.91 g/mol, XLogP of 3.23, 6 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-chloro-2-methoxyphenyl)sulfonyl-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 146040902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).