4-methoxy-3-[[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid

C20H22F3N3O5S — CID 45292546

IUPAC4-methoxy-3-[[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid
SMILESCOc1ccc(C(=O)O)cc1S(=O)(=O)Nc1cc(C(F)(F)F)ccc1N1CCN(C)CC1
InChIInChI=1S/C20H22F3N3O5S/c1-25-7-9-26(10-8-25)16-5-4-14(20(21,22)23)12-15(16)24-32(29,30)18-11-13(19(27)28)3-6-17(18)31-2/h3-6,11-12,24H,7-10H2,1-2H3,(H,27,28)
InChIKeyXFDSGNPQDSSLBH-UHFFFAOYSA-N
MW473.47 g/mol
LogP2.96
Rot. Bonds6

About 4-methoxy-3-[[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid

4-methoxy-3-[[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid (PubChem CID 45292546) has the molecular formula C20H22F3N3O5S and a molecular weight of 473.47 g/mol. Its IUPAC name is 4-methoxy-3-[[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid.

Molecular Properties

Compound Name4-methoxy-3-[[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid
PubChem CID45292546
Molecular FormulaC20H22F3N3O5S
Molecular Weight473.47 g/mol
Exact Mass473.12
IUPAC Name4-methoxy-3-[[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid
SMILESCOc1ccc(C(=O)O)cc1S(=O)(=O)Nc1cc(C(F)(F)F)ccc1N1CCN(C)CC1
InChIInChI=1S/C20H22F3N3O5S/c1-25-7-9-26(10-8-25)16-5-4-14(20(21,22)23)12-15(16)24-32(29,30)18-11-13(19(27)28)3-6-17(18)31-2/h3-6,11-12,24H,7-10H2,1-2H3,(H,27,28)
InChIKeyXFDSGNPQDSSLBH-UHFFFAOYSA-N
XLogP2.96
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.47
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-Methoxy-3-(1,2,3,4-tetrahydroquinoline-1-sulfonyl)benzoic acid
CID 2385964
Erap2-IN-1
CID 85470736
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-[[[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-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid?
The IUPAC name of 4-methoxy-3-[[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid (CID 45292546) is 4-methoxy-3-[[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid.
What is the SMILES notation for 4-methoxy-3-[[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid?
The canonical SMILES for 4-methoxy-3-[[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid is COc1ccc(C(=O)O)cc1S(=O)(=O)Nc1cc(C(F)(F)F)ccc1N1CCN(C)CC1.
What is the InChIKey of 4-methoxy-3-[[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid?
The InChIKey is XFDSGNPQDSSLBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N3O5S/c1-25-7-9-26(10-8-25)16-5-4-14(20(21,22)23)12-15(16)24-32(29,30)18-11-13(19(27)28)3-6-17(18)31-2/h3-6,11-12,24H,7-10H2,1-2H3,(H,27,28).
What are the key properties of 4-methoxy-3-[[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid?
4-methoxy-3-[[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid has a molecular weight of 473.47 g/mol, XLogP of 2.96, 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-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid is sourced from PubChem (CID 45292546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).