azanium 4-methoxy-3-[[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate

C20H24F3N3O5S — CID 86765332

IUPACazanium 4-methoxy-3-[[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate
SMILESCOc1ccc(C(=O)[O-])cc1S(=O)(=O)Nc1cc(C(F)(F)F)ccc1N1CCCCC1.[NH4+]
InChIInChI=1S/C20H21F3N2O5S.H3N/c1-30-17-8-5-13(19(26)27)11-18(17)31(28,29)24-15-12-14(20(21,22)23)6-7-16(15)25-9-3-2-4-10-25;/h5-8,11-12,24H,2-4,9-10H2,1H3,(H,26,27);1H3
InChIKeyPVLSIVTWMZTSPN-UHFFFAOYSA-N
MW475.49 g/mol
LogP3.24
Rot. Bonds6

About azanium 4-methoxy-3-[[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate

azanium 4-methoxy-3-[[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate (PubChem CID 86765332) has the molecular formula C20H24F3N3O5S and a molecular weight of 475.49 g/mol. Its IUPAC name is azanium 4-methoxy-3-[[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate.

Molecular Properties

Compound Nameazanium 4-methoxy-3-[[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate
PubChem CID86765332
Molecular FormulaC20H24F3N3O5S
Molecular Weight475.49 g/mol
Exact Mass475.14
IUPAC Nameazanium 4-methoxy-3-[[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate
SMILESCOc1ccc(C(=O)[O-])cc1S(=O)(=O)Nc1cc(C(F)(F)F)ccc1N1CCCCC1.[NH4+]
InChIInChI=1S/C20H21F3N2O5S.H3N/c1-30-17-8-5-13(19(26)27)11-18(17)31(28,29)24-15-12-14(20(21,22)23)6-7-16(15)25-9-3-2-4-10-25;/h5-8,11-12,24H,2-4,9-10H2,1H3,(H,26,27);1H3
InChIKeyPVLSIVTWMZTSPN-UHFFFAOYSA-N
XLogP3.24
TPSA135.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.49
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(5-fluoro-2-piperidin-1-ylphenyl)sulfamoyl]-4-methoxybenzoic acid
CID 73437637
methyl 4-hydroxy-3-[[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate
CID 156773332
4-methoxy-3-[[2-(1-oxa-7-azaspiro[3.5]nonan-7-yl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid
CID 167367561
4-methoxy-3-[[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid
CID 150496360
methyl 3-[[2-(4-cyanopiperidin-1-yl)-5-(trifluoromethyl)phenyl]sulfamoyl]-4-methoxybenzoate
CID 152569243
4-methoxy-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]benzenesulfonamide
CID 3859030
2,5-dimethoxy-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzenesulfonamide
CID 4827921
3-[[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid
CID 45464518
2,5-dibromo-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzenesulfonamide
CID 2477661
5-acetyl-2-methoxy-N-[2-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]benzenesulfonamide
CID 167367546
3-[[2-(2-fluorophenyl)-5-(trifluoromethyl)phenyl]sulfamoyl]-4-methoxybenzoic acid
CID 166018852
4-methoxy-3-nitro-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzamide
CID 1421624

Frequently Asked Questions

What is the IUPAC name of azanium 4-methoxy-3-[[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate?
The IUPAC name of azanium 4-methoxy-3-[[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate (CID 86765332) is azanium 4-methoxy-3-[[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate.
What is the SMILES notation for azanium 4-methoxy-3-[[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate?
The canonical SMILES for azanium 4-methoxy-3-[[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate is COc1ccc(C(=O)[O-])cc1S(=O)(=O)Nc1cc(C(F)(F)F)ccc1N1CCCCC1.[NH4+].
What is the InChIKey of azanium 4-methoxy-3-[[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate?
The InChIKey is PVLSIVTWMZTSPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N2O5S.H3N/c1-30-17-8-5-13(19(26)27)11-18(17)31(28,29)24-15-12-14(20(21,22)23)6-7-16(15)25-9-3-2-4-10-25;/h5-8,11-12,24H,2-4,9-10H2,1H3,(H,26,27);1H3.
What are the key properties of azanium 4-methoxy-3-[[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate?
azanium 4-methoxy-3-[[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate has a molecular weight of 475.49 g/mol, XLogP of 3.24, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for azanium 4-methoxy-3-[[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate is sourced from PubChem (CID 86765332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).