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

C20H21F3N2O5S — CID 4798291

IUPAC4-methoxy-3-[[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid
SMILESCOc1ccc(C(=O)O)cc1S(=O)(=O)Nc1cc(C(F)(F)F)ccc1N1CCCCC1
InChIInChI=1S/C20H21F3N2O5S/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)
InChIKeyNDYXAJZYGMHQDN-UHFFFAOYSA-N
MW458.46 g/mol
LogP4.20
Rot. Bonds6

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

4-methoxy-3-[[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid (PubChem CID 4798291) 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-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid.

Molecular Properties

Compound Name4-methoxy-3-[[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid
PubChem CID4798291
Molecular FormulaC20H21F3N2O5S
Molecular Weight458.46 g/mol
Exact Mass458.11
IUPAC Name4-methoxy-3-[[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid
SMILESCOc1ccc(C(=O)O)cc1S(=O)(=O)Nc1cc(C(F)(F)F)ccc1N1CCCCC1
InChIInChI=1S/C20H21F3N2O5S/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)
InChIKeyNDYXAJZYGMHQDN-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

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-[[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid?
The IUPAC name of 4-methoxy-3-[[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid (CID 4798291) is 4-methoxy-3-[[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid.
What is the SMILES notation for 4-methoxy-3-[[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid?
The canonical SMILES for 4-methoxy-3-[[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid is COc1ccc(C(=O)O)cc1S(=O)(=O)Nc1cc(C(F)(F)F)ccc1N1CCCCC1.
What is the InChIKey of 4-methoxy-3-[[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid?
The InChIKey is NDYXAJZYGMHQDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N2O5S/c1-30-17-8-5-13(19(26)27)11-18(17)31(28,29)24-15-12-14(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).
What are the key properties of 4-methoxy-3-[[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid?
4-methoxy-3-[[2-piperidin-1-yl-5-(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-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid is sourced from PubChem (CID 4798291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).