4-methoxy-3-[(4-piperidin-1-ylphenyl)sulfamoyl]benzoic acid

C19H22N2O5S — CID 2386064

IUPAC4-methoxy-3-[(4-piperidin-1-ylphenyl)sulfamoyl]benzoic acid
SMILESCOc1ccc(C(=O)O)cc1S(=O)(=O)Nc1ccc(N2CCCCC2)cc1
InChIInChI=1S/C19H22N2O5S/c1-26-17-10-5-14(19(22)23)13-18(17)27(24,25)20-15-6-8-16(9-7-15)21-11-3-2-4-12-21/h5-10,13,20H,2-4,11-12H2,1H3,(H,22,23)
InChIKeyVTPJRWMUJQSNGU-UHFFFAOYSA-N
MW390.46 g/mol
LogP3.18
Rot. Bonds6

About 4-methoxy-3-[(4-piperidin-1-ylphenyl)sulfamoyl]benzoic acid

4-methoxy-3-[(4-piperidin-1-ylphenyl)sulfamoyl]benzoic acid (PubChem CID 2386064) has the molecular formula C19H22N2O5S and a molecular weight of 390.46 g/mol. Its IUPAC name is 4-methoxy-3-[(4-piperidin-1-ylphenyl)sulfamoyl]benzoic acid.

Molecular Properties

Compound Name4-methoxy-3-[(4-piperidin-1-ylphenyl)sulfamoyl]benzoic acid
PubChem CID2386064
Molecular FormulaC19H22N2O5S
Molecular Weight390.46 g/mol
Exact Mass390.12
IUPAC Name4-methoxy-3-[(4-piperidin-1-ylphenyl)sulfamoyl]benzoic acid
SMILESCOc1ccc(C(=O)O)cc1S(=O)(=O)Nc1ccc(N2CCCCC2)cc1
InChIInChI=1S/C19H22N2O5S/c1-26-17-10-5-14(19(22)23)13-18(17)27(24,25)20-15-6-8-16(9-7-15)21-11-3-2-4-12-21/h5-10,13,20H,2-4,11-12H2,1H3,(H,22,23)
InChIKeyVTPJRWMUJQSNGU-UHFFFAOYSA-N
XLogP3.18
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

Bumetanide
CID 2471
Piretanide
CID 4849
4-Methoxy-3-[(4-methylphenyl)sulfamoyl]benzoic acid
CID 777275
2-({3-[(Diethylamino)sulfonyl]-4-methoxybenzoyl}amino)benzoic acid
CID 1521222
3-[Benzyl(4-methoxyphenyl)sulfamoyl]benzoic acid
CID 2387099
4-Methoxy-3-(1,2,3,4-tetrahydroquinoline-1-sulfonyl)benzoic acid
CID 2385964
3-(Benzyl(2-methoxyphenyl)sulfamoyl)benzoic acid
CID 2396426
Erap2-IN-1
CID 85470736
Ethyl 2-[[2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)acetyl]amino]benzoate
CID 2513657
3-[(4-Methoxy-3-piperidin-1-ylsulfonylphenyl)sulfamoyl]benzoic acid
CID 5099598
3-[(4-Methoxy-3-morpholin-4-ylsulfonylphenyl)sulfamoyl]benzoic acid
CID 5176528
[2-(4-Morpholin-4-ylsulfonylanilino)-2-oxoethyl] 4-hydroxybenzoate
CID 5213203

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-[(4-piperidin-1-ylphenyl)sulfamoyl]benzoic acid?
The IUPAC name of 4-methoxy-3-[(4-piperidin-1-ylphenyl)sulfamoyl]benzoic acid (CID 2386064) is 4-methoxy-3-[(4-piperidin-1-ylphenyl)sulfamoyl]benzoic acid.
What is the SMILES notation for 4-methoxy-3-[(4-piperidin-1-ylphenyl)sulfamoyl]benzoic acid?
The canonical SMILES for 4-methoxy-3-[(4-piperidin-1-ylphenyl)sulfamoyl]benzoic acid is COc1ccc(C(=O)O)cc1S(=O)(=O)Nc1ccc(N2CCCCC2)cc1.
What is the InChIKey of 4-methoxy-3-[(4-piperidin-1-ylphenyl)sulfamoyl]benzoic acid?
The InChIKey is VTPJRWMUJQSNGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O5S/c1-26-17-10-5-14(19(22)23)13-18(17)27(24,25)20-15-6-8-16(9-7-15)21-11-3-2-4-12-21/h5-10,13,20H,2-4,11-12H2,1H3,(H,22,23).
What are the key properties of 4-methoxy-3-[(4-piperidin-1-ylphenyl)sulfamoyl]benzoic acid?
4-methoxy-3-[(4-piperidin-1-ylphenyl)sulfamoyl]benzoic acid has a molecular weight of 390.46 g/mol, XLogP of 3.18, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-[(4-piperidin-1-ylphenyl)sulfamoyl]benzoic acid is sourced from PubChem (CID 2386064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).