methyl (2S)-6-(5-chloro-2-methoxyphenyl)sulfonyl-6-azaspiro[2.5]octane-2-carboxylate

C16H20ClNO5S — CID 129479758

IUPACmethyl (2S)-6-(5-chloro-2-methoxyphenyl)sulfonyl-6-azaspiro[2.5]octane-2-carboxylate
SMILESCOC(=O)[C@H]1CC12CCN(S(=O)(=O)c1cc(Cl)ccc1OC)CC2
InChIInChI=1S/C16H20ClNO5S/c1-22-13-4-3-11(17)9-14(13)24(20,21)18-7-5-16(6-8-18)10-12(16)15(19)23-2/h3-4,9,12H,5-8,10H2,1-2H3/t12-/m1/s1
InChIKeyIDLVXNGDJGHRSP-GFCCVEGCSA-N
MW373.86 g/mol
LogP2.31
Rot. Bonds4

About methyl (2S)-6-(5-chloro-2-methoxyphenyl)sulfonyl-6-azaspiro[2.5]octane-2-carboxylate

methyl (2S)-6-(5-chloro-2-methoxyphenyl)sulfonyl-6-azaspiro[2.5]octane-2-carboxylate (PubChem CID 129479758) has the molecular formula C16H20ClNO5S and a molecular weight of 373.86 g/mol. Its IUPAC name is methyl (2S)-6-(5-chloro-2-methoxyphenyl)sulfonyl-6-azaspiro[2.5]octane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-6-(5-chloro-2-methoxyphenyl)sulfonyl-6-azaspiro[2.5]octane-2-carboxylate
PubChem CID129479758
Molecular FormulaC16H20ClNO5S
Molecular Weight373.86 g/mol
Exact Mass373.08
IUPAC Namemethyl (2S)-6-(5-chloro-2-methoxyphenyl)sulfonyl-6-azaspiro[2.5]octane-2-carboxylate
SMILESCOC(=O)[C@H]1CC12CCN(S(=O)(=O)c1cc(Cl)ccc1OC)CC2
InChIInChI=1S/C16H20ClNO5S/c1-22-13-4-3-11(17)9-14(13)24(20,21)18-7-5-16(6-8-18)10-12(16)15(19)23-2/h3-4,9,12H,5-8,10H2,1-2H3/t12-/m1/s1
InChIKeyIDLVXNGDJGHRSP-GFCCVEGCSA-N
XLogP2.31
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.86
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 5201304
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CID 3518759
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CID 120705100
[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]-cyclobutylmethanone
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4-(5-chloro-2-methoxyphenyl)sulfonylthiomorpholine
CID 27241340
[1-(5-chloro-2-methoxyphenyl)sulfonylpiperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 6458860
1-(1-adamantyl)-4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-ium
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1-(5-chloro-2-methoxyphenyl)sulfonyl-2,5-dihydropyrrole
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3-(5-chloro-2-methoxyphenyl)sulfonyl-1,3-oxazolidine
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2-[1-(5-chloro-2-methoxyphenyl)sulfonylpiperidin-4-yl]sulfonyl-N-methylacetamide
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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-6-(5-chloro-2-methoxyphenyl)sulfonyl-6-azaspiro[2.5]octane-2-carboxylate?
The IUPAC name of methyl (2S)-6-(5-chloro-2-methoxyphenyl)sulfonyl-6-azaspiro[2.5]octane-2-carboxylate (CID 129479758) is methyl (2S)-6-(5-chloro-2-methoxyphenyl)sulfonyl-6-azaspiro[2.5]octane-2-carboxylate.
What is the SMILES notation for methyl (2S)-6-(5-chloro-2-methoxyphenyl)sulfonyl-6-azaspiro[2.5]octane-2-carboxylate?
The canonical SMILES for methyl (2S)-6-(5-chloro-2-methoxyphenyl)sulfonyl-6-azaspiro[2.5]octane-2-carboxylate is COC(=O)[C@H]1CC12CCN(S(=O)(=O)c1cc(Cl)ccc1OC)CC2.
What is the InChIKey of methyl (2S)-6-(5-chloro-2-methoxyphenyl)sulfonyl-6-azaspiro[2.5]octane-2-carboxylate?
The InChIKey is IDLVXNGDJGHRSP-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H20ClNO5S/c1-22-13-4-3-11(17)9-14(13)24(20,21)18-7-5-16(6-8-18)10-12(16)15(19)23-2/h3-4,9,12H,5-8,10H2,1-2H3/t12-/m1/s1.
What are the key properties of methyl (2S)-6-(5-chloro-2-methoxyphenyl)sulfonyl-6-azaspiro[2.5]octane-2-carboxylate?
methyl (2S)-6-(5-chloro-2-methoxyphenyl)sulfonyl-6-azaspiro[2.5]octane-2-carboxylate has a molecular weight of 373.86 g/mol, XLogP of 2.31, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-6-(5-chloro-2-methoxyphenyl)sulfonyl-6-azaspiro[2.5]octane-2-carboxylate is sourced from PubChem (CID 129479758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).