6-(4-propan-2-ylsulfonylbenzoyl)-6-azaspiro[2.5]octane-2-carboxylic acid

C18H23NO5S — CID 119136510

IUPAC6-(4-propan-2-ylsulfonylbenzoyl)-6-azaspiro[2.5]octane-2-carboxylic acid
SMILESCC(C)S(=O)(=O)c1ccc(C(=O)N2CCC3(CC2)CC3C(=O)O)cc1
InChIInChI=1S/C18H23NO5S/c1-12(2)25(23,24)14-5-3-13(4-6-14)16(20)19-9-7-18(8-10-19)11-15(18)17(21)22/h3-6,12,15H,7-11H2,1-2H3,(H,21,22)
InChIKeyOTAZDJVFHXAAPC-UHFFFAOYSA-N
MW365.45 g/mol
LogP2.20
Rot. Bonds4

About 6-(4-propan-2-ylsulfonylbenzoyl)-6-azaspiro[2.5]octane-2-carboxylic acid

6-(4-propan-2-ylsulfonylbenzoyl)-6-azaspiro[2.5]octane-2-carboxylic acid (PubChem CID 119136510) has the molecular formula C18H23NO5S and a molecular weight of 365.45 g/mol. Its IUPAC name is 6-(4-propan-2-ylsulfonylbenzoyl)-6-azaspiro[2.5]octane-2-carboxylic acid.

Molecular Properties

Compound Name6-(4-propan-2-ylsulfonylbenzoyl)-6-azaspiro[2.5]octane-2-carboxylic acid
PubChem CID119136510
Molecular FormulaC18H23NO5S
Molecular Weight365.45 g/mol
Exact Mass365.13
IUPAC Name6-(4-propan-2-ylsulfonylbenzoyl)-6-azaspiro[2.5]octane-2-carboxylic acid
SMILESCC(C)S(=O)(=O)c1ccc(C(=O)N2CCC3(CC2)CC3C(=O)O)cc1
InChIInChI=1S/C18H23NO5S/c1-12(2)25(23,24)14-5-3-13(4-6-14)16(20)19-9-7-18(8-10-19)11-15(18)17(21)22/h3-6,12,15H,7-11H2,1-2H3,(H,21,22)
InChIKeyOTAZDJVFHXAAPC-UHFFFAOYSA-N
XLogP2.20
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.45
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-[4-(butan-2-ylsulfamoyl)benzoyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119174414
6-(4-chlorobenzoyl)-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119175381
6-(4-acetamidobenzoyl)-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119175388
6-[4-(1,3-dithiolan-2-yl)benzoyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119174763
(2S)-6-(6-propan-2-yloxypyridine-3-carbonyl)-6-azaspiro[2.5]octane-2-carboxylic acid
CID 129467007
6-[4-(cyclopropanecarbonylamino)benzoyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119136538
6-[4-[(2-methylcyclopropanecarbonyl)amino]benzoyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119136534
(2R)-6-(5-methylfuran-3-carbonyl)-6-azaspiro[2.5]octane-2-carboxylic acid
CID 129469595
6-(1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carbonyl)-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119174409
1-[4-(4-propan-2-ylsulfonylbenzoyl)piperazin-1-yl]butan-1-one
CID 110800070
(4-benzylpiperazin-1-yl)-(4-propan-2-ylsulfonylphenyl)methanone
CID 55752420
6-[4-(phenylsulfanylmethyl)benzoyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119174894

Frequently Asked Questions

What is the IUPAC name of 6-(4-propan-2-ylsulfonylbenzoyl)-6-azaspiro[2.5]octane-2-carboxylic acid?
The IUPAC name of 6-(4-propan-2-ylsulfonylbenzoyl)-6-azaspiro[2.5]octane-2-carboxylic acid (CID 119136510) is 6-(4-propan-2-ylsulfonylbenzoyl)-6-azaspiro[2.5]octane-2-carboxylic acid.
What is the SMILES notation for 6-(4-propan-2-ylsulfonylbenzoyl)-6-azaspiro[2.5]octane-2-carboxylic acid?
The canonical SMILES for 6-(4-propan-2-ylsulfonylbenzoyl)-6-azaspiro[2.5]octane-2-carboxylic acid is CC(C)S(=O)(=O)c1ccc(C(=O)N2CCC3(CC2)CC3C(=O)O)cc1.
What is the InChIKey of 6-(4-propan-2-ylsulfonylbenzoyl)-6-azaspiro[2.5]octane-2-carboxylic acid?
The InChIKey is OTAZDJVFHXAAPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO5S/c1-12(2)25(23,24)14-5-3-13(4-6-14)16(20)19-9-7-18(8-10-19)11-15(18)17(21)22/h3-6,12,15H,7-11H2,1-2H3,(H,21,22).
What are the key properties of 6-(4-propan-2-ylsulfonylbenzoyl)-6-azaspiro[2.5]octane-2-carboxylic acid?
6-(4-propan-2-ylsulfonylbenzoyl)-6-azaspiro[2.5]octane-2-carboxylic acid has a molecular weight of 365.45 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-propan-2-ylsulfonylbenzoyl)-6-azaspiro[2.5]octane-2-carboxylic acid is sourced from PubChem (CID 119136510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).