2-(6-azaspiro[2.5]octan-6-yl)-4-[(2-ethoxy-2-oxoethyl)sulfanylamino]benzoic acid

C18H24N2O4S — CID 170791674

IUPAC2-(6-azaspiro[2.5]octan-6-yl)-4-[(2-ethoxy-2-oxoethyl)sulfanylamino]benzoic acid
SMILESCCOC(=O)CSNc1ccc(C(=O)O)c(N2CCC3(CC2)CC3)c1
InChIInChI=1S/C18H24N2O4S/c1-2-24-16(21)12-25-19-13-3-4-14(17(22)23)15(11-13)20-9-7-18(5-6-18)8-10-20/h3-4,11,19H,2,5-10,12H2,1H3,(H,22,23)
InChIKeyWPEOJZCRSUCUML-UHFFFAOYSA-N
MW364.47 g/mol
LogP3.39
Rot. Bonds7

About 2-(6-azaspiro[2.5]octan-6-yl)-4-[(2-ethoxy-2-oxoethyl)sulfanylamino]benzoic acid

2-(6-azaspiro[2.5]octan-6-yl)-4-[(2-ethoxy-2-oxoethyl)sulfanylamino]benzoic acid (PubChem CID 170791674) has the molecular formula C18H24N2O4S and a molecular weight of 364.47 g/mol. Its IUPAC name is 2-(6-azaspiro[2.5]octan-6-yl)-4-[(2-ethoxy-2-oxoethyl)sulfanylamino]benzoic acid.

Molecular Properties

Compound Name2-(6-azaspiro[2.5]octan-6-yl)-4-[(2-ethoxy-2-oxoethyl)sulfanylamino]benzoic acid
PubChem CID170791674
Molecular FormulaC18H24N2O4S
Molecular Weight364.47 g/mol
Exact Mass364.15
IUPAC Name2-(6-azaspiro[2.5]octan-6-yl)-4-[(2-ethoxy-2-oxoethyl)sulfanylamino]benzoic acid
SMILESCCOC(=O)CSNc1ccc(C(=O)O)c(N2CCC3(CC2)CC3)c1
InChIInChI=1S/C18H24N2O4S/c1-2-24-16(21)12-25-19-13-3-4-14(17(22)23)15(11-13)20-9-7-18(5-6-18)8-10-20/h3-4,11,19H,2,5-10,12H2,1H3,(H,22,23)
InChIKeyWPEOJZCRSUCUML-UHFFFAOYSA-N
XLogP3.39
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfanylamino)-N-[4-(3-methylpyrrolidin-1-yl)pyrimidin-2-yl]benzamide
CID 171825069
ethyl 2-[3-(4-chlorophenyl)-4-[[4-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-2-yl]carbamoyl]anilino]sulfanylacetate
CID 171824975
2-(6-azaspiro[2.5]octan-6-yl)-N-[4-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-2-yl]-4-(2-hydroxyethylsulfanylamino)benzamide
CID 171824891
2-(8-azaspiro[4.5]decan-8-yl)-4-bromobenzoic acid
CID 63535654
2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfanylamino)-N-(2-oxo-1-propan-2-yl-3H-indol-6-yl)benzamide
CID 170791666
2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(4,4-difluoropiperidin-1-yl)phenyl]-4-(2-hydroxyethylsulfanylamino)benzamide
CID 155780872
2-[3-(6-azaspiro[2.5]octan-6-yl)-4-[[6-(4,4-difluoropiperidin-1-yl)-5-methoxy-2-pyridinyl]carbamoyl]anilino]sulfanylethyl 2-methylpropanoate
CID 170179156
2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfanylamino)-N-(3-methylsulfonyl-2-oxo-1,3-benzoxazol-5-yl)benzamide
CID 174310692
2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfanylamino)-N-(1-methyl-2-oxospiro[indole-3,4'-oxane]-5-yl)benzamide
CID 177197295
2-(6-azaspiro[2.5]octan-6-yl)-4-(3-hydroxyoxetan-3-yl)benzoic acid
CID 155780898
2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfanylamino)-N-(2-oxospiro[1H-indole-3,1'-cyclohexane]-5-yl)benzamide
CID 177197243
ethane;ethyl 2-[4-[[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]carbamoyl]-3-fluoro-5-(4-methylpiperidin-1-yl)anilino]sulfanylacetate
CID 170950301

Frequently Asked Questions

What is the IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-4-[(2-ethoxy-2-oxoethyl)sulfanylamino]benzoic acid?
The IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-4-[(2-ethoxy-2-oxoethyl)sulfanylamino]benzoic acid (CID 170791674) is 2-(6-azaspiro[2.5]octan-6-yl)-4-[(2-ethoxy-2-oxoethyl)sulfanylamino]benzoic acid.
What is the SMILES notation for 2-(6-azaspiro[2.5]octan-6-yl)-4-[(2-ethoxy-2-oxoethyl)sulfanylamino]benzoic acid?
The canonical SMILES for 2-(6-azaspiro[2.5]octan-6-yl)-4-[(2-ethoxy-2-oxoethyl)sulfanylamino]benzoic acid is CCOC(=O)CSNc1ccc(C(=O)O)c(N2CCC3(CC2)CC3)c1.
What is the InChIKey of 2-(6-azaspiro[2.5]octan-6-yl)-4-[(2-ethoxy-2-oxoethyl)sulfanylamino]benzoic acid?
The InChIKey is WPEOJZCRSUCUML-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O4S/c1-2-24-16(21)12-25-19-13-3-4-14(17(22)23)15(11-13)20-9-7-18(5-6-18)8-10-20/h3-4,11,19H,2,5-10,12H2,1H3,(H,22,23).
What are the key properties of 2-(6-azaspiro[2.5]octan-6-yl)-4-[(2-ethoxy-2-oxoethyl)sulfanylamino]benzoic acid?
2-(6-azaspiro[2.5]octan-6-yl)-4-[(2-ethoxy-2-oxoethyl)sulfanylamino]benzoic acid has a molecular weight of 364.47 g/mol, XLogP of 3.39, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-azaspiro[2.5]octan-6-yl)-4-[(2-ethoxy-2-oxoethyl)sulfanylamino]benzoic acid is sourced from PubChem (CID 170791674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).