3-[(2,5-difluorophenyl)sulfonylamino]-4-(4-methylpiperidin-1-yl)benzoic acid

C19H20F2N2O4S — CID 46292347

IUPAC3-[(2,5-difluorophenyl)sulfonylamino]-4-(4-methylpiperidin-1-yl)benzoic acid
SMILESCC1CCN(c2ccc(C(=O)O)cc2NS(=O)(=O)c2cc(F)ccc2F)CC1
InChIInChI=1S/C19H20F2N2O4S/c1-12-6-8-23(9-7-12)17-5-2-13(19(24)25)10-16(17)22-28(26,27)18-11-14(20)3-4-15(18)21/h2-5,10-12,22H,6-9H2,1H3,(H,24,25)
InChIKeyRDRGXCYPQWMUFF-UHFFFAOYSA-N
MW410.44 g/mol
LogP3.70
Rot. Bonds5

About 3-[(2,5-difluorophenyl)sulfonylamino]-4-(4-methylpiperidin-1-yl)benzoic acid

3-[(2,5-difluorophenyl)sulfonylamino]-4-(4-methylpiperidin-1-yl)benzoic acid (PubChem CID 46292347) has the molecular formula C19H20F2N2O4S and a molecular weight of 410.44 g/mol. Its IUPAC name is 3-[(2,5-difluorophenyl)sulfonylamino]-4-(4-methylpiperidin-1-yl)benzoic acid.

Molecular Properties

Compound Name3-[(2,5-difluorophenyl)sulfonylamino]-4-(4-methylpiperidin-1-yl)benzoic acid
PubChem CID46292347
Molecular FormulaC19H20F2N2O4S
Molecular Weight410.44 g/mol
Exact Mass410.11
IUPAC Name3-[(2,5-difluorophenyl)sulfonylamino]-4-(4-methylpiperidin-1-yl)benzoic acid
SMILESCC1CCN(c2ccc(C(=O)O)cc2NS(=O)(=O)c2cc(F)ccc2F)CC1
InChIInChI=1S/C19H20F2N2O4S/c1-12-6-8-23(9-7-12)17-5-2-13(19(24)25)10-16(17)22-28(26,27)18-11-14(20)3-4-15(18)21/h2-5,10-12,22H,6-9H2,1H3,(H,24,25)
InChIKeyRDRGXCYPQWMUFF-UHFFFAOYSA-N
XLogP3.70
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.44
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(3,4-dimethylphenyl)sulfonylamino]-4-(4-methylpiperidin-1-yl)benzoic acid
CID 50766874
3-[(3,5-dimethylphenyl)sulfonylamino]-4-(4-methylpiperidin-1-yl)benzoic acid
CID 50766822
3-[(4-methylphenyl)sulfonylamino]-4-(4-methylpiperidin-1-yl)benzoic acid
CID 46292342
3-[(2,5-difluorophenyl)sulfonylamino]-4-[4-[2-oxo-2-(propylamino)ethyl]piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid
CID 146054234
4-(4-methylpiperidin-1-yl)-3-[[4-(2-methylpropyl)phenyl]sulfonylamino]benzoic acid
CID 50766889
3-[(3-fluorophenyl)sulfonylamino]-4-(3-methylpiperidin-1-yl)benzoic acid
CID 46292372
3-[(3-fluorophenyl)sulfonylamino]-4-[(3S)-3-methylpiperidin-1-yl]benzoic acid
CID 92866738
3-[(5-fluoro-2-piperidin-1-ylphenyl)sulfamoyl]-4-methoxybenzoic acid
CID 73437637
4-[4-(4-fluorophenyl)piperazin-1-yl]-3-[(2-methylphenyl)sulfonylamino]benzoic acid
CID 46291912
3-[(2,4-dimethylphenyl)sulfonylamino]-4-[4-(4-fluorophenyl)piperazin-1-yl]benzoic acid
CID 46291907
3-[(3-fluorophenyl)sulfonylamino]-4-(4-piperidin-1-ylpiperidin-1-yl)benzoic acid
CID 50767050
5-[(5-fluoro-2-methylphenyl)sulfonylamino]-2-(4-methylpiperidin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid
CID 146055048

Frequently Asked Questions

What is the IUPAC name of 3-[(2,5-difluorophenyl)sulfonylamino]-4-(4-methylpiperidin-1-yl)benzoic acid?
The IUPAC name of 3-[(2,5-difluorophenyl)sulfonylamino]-4-(4-methylpiperidin-1-yl)benzoic acid (CID 46292347) is 3-[(2,5-difluorophenyl)sulfonylamino]-4-(4-methylpiperidin-1-yl)benzoic acid.
What is the SMILES notation for 3-[(2,5-difluorophenyl)sulfonylamino]-4-(4-methylpiperidin-1-yl)benzoic acid?
The canonical SMILES for 3-[(2,5-difluorophenyl)sulfonylamino]-4-(4-methylpiperidin-1-yl)benzoic acid is CC1CCN(c2ccc(C(=O)O)cc2NS(=O)(=O)c2cc(F)ccc2F)CC1.
What is the InChIKey of 3-[(2,5-difluorophenyl)sulfonylamino]-4-(4-methylpiperidin-1-yl)benzoic acid?
The InChIKey is RDRGXCYPQWMUFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F2N2O4S/c1-12-6-8-23(9-7-12)17-5-2-13(19(24)25)10-16(17)22-28(26,27)18-11-14(20)3-4-15(18)21/h2-5,10-12,22H,6-9H2,1H3,(H,24,25).
What are the key properties of 3-[(2,5-difluorophenyl)sulfonylamino]-4-(4-methylpiperidin-1-yl)benzoic acid?
3-[(2,5-difluorophenyl)sulfonylamino]-4-(4-methylpiperidin-1-yl)benzoic acid has a molecular weight of 410.44 g/mol, XLogP of 3.70, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,5-difluorophenyl)sulfonylamino]-4-(4-methylpiperidin-1-yl)benzoic acid is sourced from PubChem (CID 46292347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).