4-[(4-fluorophenyl)methyl-(oxan-4-yl)sulfamoyl]benzoic acid

C19H20FNO5S — CID 167922314

IUPAC4-[(4-fluorophenyl)methyl-(oxan-4-yl)sulfamoyl]benzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)N(Cc2ccc(F)cc2)C2CCOCC2)cc1
InChIInChI=1S/C19H20FNO5S/c20-16-5-1-14(2-6-16)13-21(17-9-11-26-12-10-17)27(24,25)18-7-3-15(4-8-18)19(22)23/h1-8,17H,9-13H2,(H,22,23)
InChIKeyJXMQZUARGLXHBS-UHFFFAOYSA-N
MW393.44 g/mol
LogP2.89
Rot. Bonds6

About 4-[(4-fluorophenyl)methyl-(oxan-4-yl)sulfamoyl]benzoic acid

4-[(4-fluorophenyl)methyl-(oxan-4-yl)sulfamoyl]benzoic acid (PubChem CID 167922314) has the molecular formula C19H20FNO5S and a molecular weight of 393.44 g/mol. Its IUPAC name is 4-[(4-fluorophenyl)methyl-(oxan-4-yl)sulfamoyl]benzoic acid.

Molecular Properties

Compound Name4-[(4-fluorophenyl)methyl-(oxan-4-yl)sulfamoyl]benzoic acid
PubChem CID167922314
Molecular FormulaC19H20FNO5S
Molecular Weight393.44 g/mol
Exact Mass393.10
IUPAC Name4-[(4-fluorophenyl)methyl-(oxan-4-yl)sulfamoyl]benzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)N(Cc2ccc(F)cc2)C2CCOCC2)cc1
InChIInChI=1S/C19H20FNO5S/c20-16-5-1-14(2-6-16)13-21(17-9-11-26-12-10-17)27(24,25)18-7-3-15(4-8-18)19(22)23/h1-8,17H,9-13H2,(H,22,23)
InChIKeyJXMQZUARGLXHBS-UHFFFAOYSA-N
XLogP2.89
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[methyl(oxan-4-yl)amino]methyl]benzoic acid
CID 43611411
4-chloro-N-[(4-methylsulfonylphenyl)methyl]-N-(oxan-4-yl)benzenesulfonamide
CID 71549300
N-[4-[cyclohexyl-[(4-fluorophenyl)methyl]sulfamoyl]phenyl]acetamide
CID 9356254
4-[benzenesulfonyl-[(4-fluorophenyl)methyl]amino]benzoic acid
CID 67529306
N-cyclopropyl-2,3,4,5,6-pentafluoro-N-[(4-fluorophenyl)methyl]benzenesulfonamide
CID 138498010
1-acetyl-N-cyclopropyl-N-[(4-fluorophenyl)methyl]-2,3-dihydroindole-5-sulfonamide
CID 26531299
N-(oxan-4-yl)-4-propyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 90554922
4-fluoro-3-[methyl(oxan-4-yl)sulfamoyl]benzoic acid
CID 43610883
4-[(oxan-4-ylamino)methyl]benzoic acid
CID 55049124
4-[carboxymethyl-(4-fluorophenyl)sulfonylamino]benzoic acid
CID 50894343
N-[5-[cyclopropyl-[(4-fluorophenyl)methyl]sulfamoyl]-2-methoxyphenyl]acetamide
CID 26531285
4-[[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)amino]methyl]-N-methylbenzamide
CID 24679207

Frequently Asked Questions

What is the IUPAC name of 4-[(4-fluorophenyl)methyl-(oxan-4-yl)sulfamoyl]benzoic acid?
The IUPAC name of 4-[(4-fluorophenyl)methyl-(oxan-4-yl)sulfamoyl]benzoic acid (CID 167922314) is 4-[(4-fluorophenyl)methyl-(oxan-4-yl)sulfamoyl]benzoic acid.
What is the SMILES notation for 4-[(4-fluorophenyl)methyl-(oxan-4-yl)sulfamoyl]benzoic acid?
The canonical SMILES for 4-[(4-fluorophenyl)methyl-(oxan-4-yl)sulfamoyl]benzoic acid is O=C(O)c1ccc(S(=O)(=O)N(Cc2ccc(F)cc2)C2CCOCC2)cc1.
What is the InChIKey of 4-[(4-fluorophenyl)methyl-(oxan-4-yl)sulfamoyl]benzoic acid?
The InChIKey is JXMQZUARGLXHBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FNO5S/c20-16-5-1-14(2-6-16)13-21(17-9-11-26-12-10-17)27(24,25)18-7-3-15(4-8-18)19(22)23/h1-8,17H,9-13H2,(H,22,23).
What are the key properties of 4-[(4-fluorophenyl)methyl-(oxan-4-yl)sulfamoyl]benzoic acid?
4-[(4-fluorophenyl)methyl-(oxan-4-yl)sulfamoyl]benzoic acid has a molecular weight of 393.44 g/mol, XLogP of 2.89, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-fluorophenyl)methyl-(oxan-4-yl)sulfamoyl]benzoic acid is sourced from PubChem (CID 167922314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).