4-methoxy-3-[[2-(1-oxa-7-azaspiro[3.5]nonan-7-yl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid

C22H23F3N2O6S — CID 167367561

IUPAC4-methoxy-3-[[2-(1-oxa-7-azaspiro[3.5]nonan-7-yl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid
SMILESCOc1ccc(C(=O)O)cc1S(=O)(=O)Nc1cc(C(F)(F)F)ccc1N1CCC2(CCO2)CC1
InChIInChI=1S/C22H23F3N2O6S/c1-32-18-5-2-14(20(28)29)12-19(18)34(30,31)26-16-13-15(22(23,24)25)3-4-17(16)27-9-6-21(7-10-27)8-11-33-21/h2-5,12-13,26H,6-11H2,1H3,(H,28,29)
InChIKeyITYRRTLCGZQIAO-UHFFFAOYSA-N
MW500.50 g/mol
LogP3.97
Rot. Bonds6

About 4-methoxy-3-[[2-(1-oxa-7-azaspiro[3.5]nonan-7-yl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid

4-methoxy-3-[[2-(1-oxa-7-azaspiro[3.5]nonan-7-yl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid (PubChem CID 167367561) has the molecular formula C22H23F3N2O6S and a molecular weight of 500.50 g/mol. Its IUPAC name is 4-methoxy-3-[[2-(1-oxa-7-azaspiro[3.5]nonan-7-yl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid.

Molecular Properties

Compound Name4-methoxy-3-[[2-(1-oxa-7-azaspiro[3.5]nonan-7-yl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid
PubChem CID167367561
Molecular FormulaC22H23F3N2O6S
Molecular Weight500.50 g/mol
Exact Mass500.12
IUPAC Name4-methoxy-3-[[2-(1-oxa-7-azaspiro[3.5]nonan-7-yl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid
SMILESCOc1ccc(C(=O)O)cc1S(=O)(=O)Nc1cc(C(F)(F)F)ccc1N1CCC2(CCO2)CC1
InChIInChI=1S/C22H23F3N2O6S/c1-32-18-5-2-14(20(28)29)12-19(18)34(30,31)26-16-13-15(22(23,24)25)3-4-17(16)27-9-6-21(7-10-27)8-11-33-21/h2-5,12-13,26H,6-11H2,1H3,(H,28,29)
InChIKeyITYRRTLCGZQIAO-UHFFFAOYSA-N
XLogP3.97
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.50
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-methoxy-3-[[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid
CID 150496360
azanium 4-methoxy-3-[[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate
CID 86765332
2,5-dimethoxy-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzenesulfonamide
CID 4827921
methyl 3-[[2-(4-cyanopiperidin-1-yl)-5-(trifluoromethyl)phenyl]sulfamoyl]-4-methoxybenzoate
CID 152569243
3-[(5-fluoro-2-piperidin-1-ylphenyl)sulfamoyl]-4-methoxybenzoic acid
CID 73437637
3-[(5-chloro-2-methoxyphenyl)sulfonylamino]-4-morpholin-4-ylbenzoic acid
CID 46292427
3-[[2-(2-fluorophenyl)-5-(trifluoromethyl)phenyl]sulfamoyl]-4-methoxybenzoic acid
CID 166018852
5-acetyl-2-methoxy-N-[2-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]benzenesulfonamide
CID 167367546
methyl 4-hydroxy-3-[[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate
CID 156773332
3-[[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid
CID 45464518
4-methoxy-3-[(2-methoxyphenyl)sulfamoyl]benzoic acid
CID 777278
4-ethyl-3-[[2-(3-hydroxypiperidin-1-yl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid
CID 166756980

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-[[2-(1-oxa-7-azaspiro[3.5]nonan-7-yl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid?
The IUPAC name of 4-methoxy-3-[[2-(1-oxa-7-azaspiro[3.5]nonan-7-yl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid (CID 167367561) is 4-methoxy-3-[[2-(1-oxa-7-azaspiro[3.5]nonan-7-yl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid.
What is the SMILES notation for 4-methoxy-3-[[2-(1-oxa-7-azaspiro[3.5]nonan-7-yl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid?
The canonical SMILES for 4-methoxy-3-[[2-(1-oxa-7-azaspiro[3.5]nonan-7-yl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid is COc1ccc(C(=O)O)cc1S(=O)(=O)Nc1cc(C(F)(F)F)ccc1N1CCC2(CCO2)CC1.
What is the InChIKey of 4-methoxy-3-[[2-(1-oxa-7-azaspiro[3.5]nonan-7-yl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid?
The InChIKey is ITYRRTLCGZQIAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N2O6S/c1-32-18-5-2-14(20(28)29)12-19(18)34(30,31)26-16-13-15(22(23,24)25)3-4-17(16)27-9-6-21(7-10-27)8-11-33-21/h2-5,12-13,26H,6-11H2,1H3,(H,28,29).
What are the key properties of 4-methoxy-3-[[2-(1-oxa-7-azaspiro[3.5]nonan-7-yl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid?
4-methoxy-3-[[2-(1-oxa-7-azaspiro[3.5]nonan-7-yl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid has a molecular weight of 500.50 g/mol, XLogP of 3.97, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-[[2-(1-oxa-7-azaspiro[3.5]nonan-7-yl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid is sourced from PubChem (CID 167367561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).