3-[[(4R,5S)-4-methoxy-7-azaspiro[4.5]decan-7-yl]sulfonyl]-4-methylbenzoic acid

C18H25NO5S — CID 135107118

IUPAC3-[[(4R,5S)-4-methoxy-7-azaspiro[4.5]decan-7-yl]sulfonyl]-4-methylbenzoic acid
SMILESCO[C@@H]1CCC[C@@]12CCCN(S(=O)(=O)c1cc(C(=O)O)ccc1C)C2
InChIInChI=1S/C18H25NO5S/c1-13-6-7-14(17(20)21)11-15(13)25(22,23)19-10-4-9-18(12-19)8-3-5-16(18)24-2/h6-7,11,16H,3-5,8-10,12H2,1-2H3,(H,20,21)/t16-,18+/m1/s1
InChIKeyGEKKPZZESRMVIY-AEFFLSMTSA-N
MW367.47 g/mol
LogP2.66
Rot. Bonds4

About 3-[[(4R,5S)-4-methoxy-7-azaspiro[4.5]decan-7-yl]sulfonyl]-4-methylbenzoic acid

3-[[(4R,5S)-4-methoxy-7-azaspiro[4.5]decan-7-yl]sulfonyl]-4-methylbenzoic acid (PubChem CID 135107118) has the molecular formula C18H25NO5S and a molecular weight of 367.47 g/mol. Its IUPAC name is 3-[[(4R,5S)-4-methoxy-7-azaspiro[4.5]decan-7-yl]sulfonyl]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[[(4R,5S)-4-methoxy-7-azaspiro[4.5]decan-7-yl]sulfonyl]-4-methylbenzoic acid
PubChem CID135107118
Molecular FormulaC18H25NO5S
Molecular Weight367.47 g/mol
Exact Mass367.15
IUPAC Name3-[[(4R,5S)-4-methoxy-7-azaspiro[4.5]decan-7-yl]sulfonyl]-4-methylbenzoic acid
SMILESCO[C@@H]1CCC[C@@]12CCCN(S(=O)(=O)c1cc(C(=O)O)ccc1C)C2
InChIInChI=1S/C18H25NO5S/c1-13-6-7-14(17(20)21)11-15(13)25(22,23)19-10-4-9-18(12-19)8-3-5-16(18)24-2/h6-7,11,16H,3-5,8-10,12H2,1-2H3,(H,20,21)/t16-,18+/m1/s1
InChIKeyGEKKPZZESRMVIY-AEFFLSMTSA-N
XLogP2.66
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[[(4R,5S)-4-methoxy-7-azaspiro[4.5]decan-7-yl]sulfonyl]-4-methylbenzoic acid with MolForge

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Related Compounds

4-chloro-3-[[(4R,5S)-4-methoxy-7-azaspiro[4.5]decan-7-yl]sulfonyl]benzoic acid
CID 135113090
(4R,5S)-4-methoxy-7-(2-methoxy-4-methylphenyl)sulfonyl-7-azaspiro[4.5]decane
CID 135108128
(4R,5R)-4-methoxy-7-[4-(2-methylbutan-2-yl)phenyl]sulfonyl-7-azaspiro[4.5]decane
CID 135118639
(4R,5R)-7-(3-fluoro-4-methoxyphenyl)sulfonyl-4-methoxy-7-azaspiro[4.5]decane
CID 135104842
(4R,5R)-7-(5-chlorothiophen-2-yl)sulfonyl-4-methoxy-7-azaspiro[4.5]decane
CID 135108992
3-(1,4-diazepan-1-ylsulfonyl)-4-methylbenzoic acid
CID 61405052
3-(2,6-dimethylpiperidin-1-yl)sulfonyl-4-methylbenzoic acid
CID 43105856
3-(3-hydroxy-3-methylpyrrolidin-1-yl)sulfonyl-4-methoxybenzoic acid
CID 103355689
5-[5-[[(4R,5R)-4-methoxy-7-azaspiro[4.5]decan-7-yl]sulfonyl]thiophen-2-yl]-3-methyl-1,2-oxazole
CID 135089894
3-(azepan-1-ylsulfonyl)-N-cycloheptyl-4-methylbenzamide
CID 9003730
N-cyclohexyl-4-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 1068516
phenyl 4-methyl-3-piperidin-1-ylsulfonylbenzoate
CID 2668435

Frequently Asked Questions

What is the IUPAC name of 3-[[(4R,5S)-4-methoxy-7-azaspiro[4.5]decan-7-yl]sulfonyl]-4-methylbenzoic acid?
The IUPAC name of 3-[[(4R,5S)-4-methoxy-7-azaspiro[4.5]decan-7-yl]sulfonyl]-4-methylbenzoic acid (CID 135107118) is 3-[[(4R,5S)-4-methoxy-7-azaspiro[4.5]decan-7-yl]sulfonyl]-4-methylbenzoic acid.
What is the SMILES notation for 3-[[(4R,5S)-4-methoxy-7-azaspiro[4.5]decan-7-yl]sulfonyl]-4-methylbenzoic acid?
The canonical SMILES for 3-[[(4R,5S)-4-methoxy-7-azaspiro[4.5]decan-7-yl]sulfonyl]-4-methylbenzoic acid is CO[C@@H]1CCC[C@@]12CCCN(S(=O)(=O)c1cc(C(=O)O)ccc1C)C2.
What is the InChIKey of 3-[[(4R,5S)-4-methoxy-7-azaspiro[4.5]decan-7-yl]sulfonyl]-4-methylbenzoic acid?
The InChIKey is GEKKPZZESRMVIY-AEFFLSMTSA-N. The full InChI is InChI=1S/C18H25NO5S/c1-13-6-7-14(17(20)21)11-15(13)25(22,23)19-10-4-9-18(12-19)8-3-5-16(18)24-2/h6-7,11,16H,3-5,8-10,12H2,1-2H3,(H,20,21)/t16-,18+/m1/s1.
What are the key properties of 3-[[(4R,5S)-4-methoxy-7-azaspiro[4.5]decan-7-yl]sulfonyl]-4-methylbenzoic acid?
3-[[(4R,5S)-4-methoxy-7-azaspiro[4.5]decan-7-yl]sulfonyl]-4-methylbenzoic acid has a molecular weight of 367.47 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4R,5S)-4-methoxy-7-azaspiro[4.5]decan-7-yl]sulfonyl]-4-methylbenzoic acid is sourced from PubChem (CID 135107118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).