4-methoxy-3-[[2-piperidin-1-yl-4-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid

C20H21F3N2O5S — CID 85470736

IUPAC4-methoxy-3-[[2-piperidin-1-yl-4-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid
SMILESCOc1ccc(C(=O)O)cc1S(=O)(=O)Nc1ccc(C(F)(F)F)cc1N1CCCCC1
InChIInChI=1S/C20H21F3N2O5S/c1-30-17-8-5-13(19(26)27)11-18(17)31(28,29)24-15-7-6-14(20(21,22)23)12-16(15)25-9-3-2-4-10-25/h5-8,11-12,24H,2-4,9-10H2,1H3,(H,26,27)
InChIKeyBGLAMEXMBJAJBI-UHFFFAOYSA-N
MW458.46 g/mol
LogP4.20
Rot. Bonds6

About 4-methoxy-3-[[2-piperidin-1-yl-4-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid

4-methoxy-3-[[2-piperidin-1-yl-4-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid (PubChem CID 85470736) has the molecular formula C20H21F3N2O5S and a molecular weight of 458.46 g/mol. Its IUPAC name is 4-methoxy-3-[[2-piperidin-1-yl-4-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid.

Molecular Properties

Compound Name4-methoxy-3-[[2-piperidin-1-yl-4-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid
PubChem CID85470736
Molecular FormulaC20H21F3N2O5S
Molecular Weight458.46 g/mol
Exact Mass458.11
IUPAC Name4-methoxy-3-[[2-piperidin-1-yl-4-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid
SMILESCOc1ccc(C(=O)O)cc1S(=O)(=O)Nc1ccc(C(F)(F)F)cc1N1CCCCC1
InChIInChI=1S/C20H21F3N2O5S/c1-30-17-8-5-13(19(26)27)11-18(17)31(28,29)24-15-7-6-14(20(21,22)23)12-16(15)25-9-3-2-4-10-25/h5-8,11-12,24H,2-4,9-10H2,1H3,(H,26,27)
InChIKeyBGLAMEXMBJAJBI-UHFFFAOYSA-N
XLogP4.20
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.46
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-methoxy-3-[[2-piperidin-1-yl-4-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid with MolForge

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Related Compounds

4-Methoxy-3-(1,2,3,4-tetrahydroquinoline-1-sulfonyl)benzoic acid
CID 2385964
4-Methoxy-3-[(4-piperidin-1-ylphenyl)sulfamoyl]benzoic acid
CID 2386064
4-Methoxy-3-(N-(2-(piperidin-1-yl)-5-(trifluoromethyl)phenyl)sulfamoyl)benzoic acid
CID 4798291
3-[(4-Methoxy-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]benzoic acid
CID 1310240
4-Methoxy-3-[[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid
CID 45292546
4-Methoxy-3-[[[5-methyl-2-(1-piperidinyl)phenyl]amino]sulfonyl]benzoic acid
CID 73437636
3-[[[5-Fluoro-2-(1-piperidinyl)phenyl]amino]sulfonyl]-4-methoxybenzoic acid
CID 73437637
Methyl 4-methoxy-3-[[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate
CID 76401637
3-[2-Methoxy-5-(piperidine-1-carbonyl)-benzenesulfonylamino]-benzoic acid
CID 1087761
4-Methoxy-3-({[3-(trifluoromethyl)phenyl]amino}sulfonyl)benzoic acid
CID 1332617
Methyl 3-[(1,3-dimethyl-2-oxoquinolin-6-yl)sulfamoyl]-4-methoxybenzoate
CID 162675084
4-Methoxy-3-[[[2-(1-piperidinyl)phenyl]amino]sulfonyl]benzoic acid
CID 25760265

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-[[2-piperidin-1-yl-4-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid?
The IUPAC name of 4-methoxy-3-[[2-piperidin-1-yl-4-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid (CID 85470736) is 4-methoxy-3-[[2-piperidin-1-yl-4-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid.
What is the SMILES notation for 4-methoxy-3-[[2-piperidin-1-yl-4-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid?
The canonical SMILES for 4-methoxy-3-[[2-piperidin-1-yl-4-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid is COc1ccc(C(=O)O)cc1S(=O)(=O)Nc1ccc(C(F)(F)F)cc1N1CCCCC1.
What is the InChIKey of 4-methoxy-3-[[2-piperidin-1-yl-4-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid?
The InChIKey is BGLAMEXMBJAJBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N2O5S/c1-30-17-8-5-13(19(26)27)11-18(17)31(28,29)24-15-7-6-14(20(21,22)23)12-16(15)25-9-3-2-4-10-25/h5-8,11-12,24H,2-4,9-10H2,1H3,(H,26,27).
What are the key properties of 4-methoxy-3-[[2-piperidin-1-yl-4-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid?
4-methoxy-3-[[2-piperidin-1-yl-4-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid has a molecular weight of 458.46 g/mol, XLogP of 4.20, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-[[2-piperidin-1-yl-4-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid is sourced from PubChem (CID 85470736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).