2-(6-azaspiro[2.5]octan-6-yl)-4-cyclopropylsulfonylbenzoic acid

C17H21NO4S — CID 177321001

IUPAC2-(6-azaspiro[2.5]octan-6-yl)-4-cyclopropylsulfonylbenzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)C2CC2)cc1N1CCC2(CC1)CC2
InChIInChI=1S/C17H21NO4S/c19-16(20)14-4-3-13(23(21,22)12-1-2-12)11-15(14)18-9-7-17(5-6-17)8-10-18/h3-4,11-12H,1-2,5-10H2,(H,19,20)
InChIKeyKUXLDXZQHBDKPF-UHFFFAOYSA-N
MW335.43 g/mol
LogP2.70
Rot. Bonds4

About 2-(6-azaspiro[2.5]octan-6-yl)-4-cyclopropylsulfonylbenzoic acid

2-(6-azaspiro[2.5]octan-6-yl)-4-cyclopropylsulfonylbenzoic acid (PubChem CID 177321001) has the molecular formula C17H21NO4S and a molecular weight of 335.43 g/mol. Its IUPAC name is 2-(6-azaspiro[2.5]octan-6-yl)-4-cyclopropylsulfonylbenzoic acid.

Molecular Properties

Compound Name2-(6-azaspiro[2.5]octan-6-yl)-4-cyclopropylsulfonylbenzoic acid
PubChem CID177321001
Molecular FormulaC17H21NO4S
Molecular Weight335.43 g/mol
Exact Mass335.12
IUPAC Name2-(6-azaspiro[2.5]octan-6-yl)-4-cyclopropylsulfonylbenzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)C2CC2)cc1N1CCC2(CC1)CC2
InChIInChI=1S/C17H21NO4S/c19-16(20)14-4-3-13(23(21,22)12-1-2-12)11-15(14)18-9-7-17(5-6-17)8-10-18/h3-4,11-12H,1-2,5-10H2,(H,19,20)
InChIKeyKUXLDXZQHBDKPF-UHFFFAOYSA-N
XLogP2.70
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 332779
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CID 22621010
2-(1,1-Dioxo-1,4-thiazinan-4-yl)-5-fluorobenzoic acid
CID 43342218
2-(4,4-Difluoro-1-piperidinyl)-5-(methylsulfonyl)benzoic acid
CID 59706408
2-{(2-Carboxyethyl)[(4-methylphenyl)sulfonyl]amino}benzoic acid
CID 266854
2-(1,1-Dioxo-1,4-thiazinan-4-yl)-4-fluorobenzoic acid
CID 43342217
2-(1,1-Dioxo-1,4-thiazinan-4-yl)-6-fluorobenzoic acid
CID 43443198
5-Fluoro-2-(1-oxo-1,4-thiazinan-4-yl)benzoic acid
CID 54977065
2-(1,1-Dioxo-1,4-thiazinan-4-yl)-3-fluorobenzoic acid
CID 55101431
2-(1,1-Dioxo-1,4-thiazinan-4-yl)-4,5-difluorobenzoic acid
CID 62865405
3-Fluoro-2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)benzoic acid
CID 102883850

Frequently Asked Questions

What is the IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-4-cyclopropylsulfonylbenzoic acid?
The IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-4-cyclopropylsulfonylbenzoic acid (CID 177321001) is 2-(6-azaspiro[2.5]octan-6-yl)-4-cyclopropylsulfonylbenzoic acid.
What is the SMILES notation for 2-(6-azaspiro[2.5]octan-6-yl)-4-cyclopropylsulfonylbenzoic acid?
The canonical SMILES for 2-(6-azaspiro[2.5]octan-6-yl)-4-cyclopropylsulfonylbenzoic acid is O=C(O)c1ccc(S(=O)(=O)C2CC2)cc1N1CCC2(CC1)CC2.
What is the InChIKey of 2-(6-azaspiro[2.5]octan-6-yl)-4-cyclopropylsulfonylbenzoic acid?
The InChIKey is KUXLDXZQHBDKPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO4S/c19-16(20)14-4-3-13(23(21,22)12-1-2-12)11-15(14)18-9-7-17(5-6-17)8-10-18/h3-4,11-12H,1-2,5-10H2,(H,19,20).
What are the key properties of 2-(6-azaspiro[2.5]octan-6-yl)-4-cyclopropylsulfonylbenzoic acid?
2-(6-azaspiro[2.5]octan-6-yl)-4-cyclopropylsulfonylbenzoic acid has a molecular weight of 335.43 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-azaspiro[2.5]octan-6-yl)-4-cyclopropylsulfonylbenzoic acid is sourced from PubChem (CID 177321001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).