3-[(3-fluorophenyl)sulfonylamino]-4-(4-piperidin-1-ylpiperidin-1-yl)benzoic acid

C23H28FN3O4S — CID 50767050

IUPAC3-[(3-fluorophenyl)sulfonylamino]-4-(4-piperidin-1-ylpiperidin-1-yl)benzoic acid
SMILESO=C(O)c1ccc(N2CCC(N3CCCCC3)CC2)c(NS(=O)(=O)c2cccc(F)c2)c1
InChIInChI=1S/C23H28FN3O4S/c24-18-5-4-6-20(16-18)32(30,31)25-21-15-17(23(28)29)7-8-22(21)27-13-9-19(10-14-27)26-11-2-1-3-12-26/h4-8,15-16,19,25H,1-3,9-14H2,(H,28,29)
InChIKeyPRESRTJGUKNOQX-UHFFFAOYSA-N
MW461.56 g/mol
LogP3.78
Rot. Bonds6

About 3-[(3-fluorophenyl)sulfonylamino]-4-(4-piperidin-1-ylpiperidin-1-yl)benzoic acid

3-[(3-fluorophenyl)sulfonylamino]-4-(4-piperidin-1-ylpiperidin-1-yl)benzoic acid (PubChem CID 50767050) has the molecular formula C23H28FN3O4S and a molecular weight of 461.56 g/mol. Its IUPAC name is 3-[(3-fluorophenyl)sulfonylamino]-4-(4-piperidin-1-ylpiperidin-1-yl)benzoic acid.

Molecular Properties

Compound Name3-[(3-fluorophenyl)sulfonylamino]-4-(4-piperidin-1-ylpiperidin-1-yl)benzoic acid
PubChem CID50767050
Molecular FormulaC23H28FN3O4S
Molecular Weight461.56 g/mol
Exact Mass461.18
IUPAC Name3-[(3-fluorophenyl)sulfonylamino]-4-(4-piperidin-1-ylpiperidin-1-yl)benzoic acid
SMILESO=C(O)c1ccc(N2CCC(N3CCCCC3)CC2)c(NS(=O)(=O)c2cccc(F)c2)c1
InChIInChI=1S/C23H28FN3O4S/c24-18-5-4-6-20(16-18)32(30,31)25-21-15-17(23(28)29)7-8-22(21)27-13-9-19(10-14-27)26-11-2-1-3-12-26/h4-8,15-16,19,25H,1-3,9-14H2,(H,28,29)
InChIKeyPRESRTJGUKNOQX-UHFFFAOYSA-N
XLogP3.78
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.56
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(4-methylphenyl)sulfonylamino]-4-(4-piperidin-1-ylpiperidin-1-yl)benzoic acid
CID 50767022
4-[4-(2-chlorophenyl)piperazin-1-yl]-3-[(3-fluorophenyl)sulfonylamino]benzoic acid
CID 46291786
3-[(3-fluorophenyl)sulfonylamino]-4-(4-methylpiperazin-1-yl)benzoic acid
CID 46291743
5-[(3-fluorophenyl)sulfonylamino]-2-(4-piperidin-1-ylpiperidin-1-yl)benzoic acid
CID 50766797
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-[(3-fluorophenyl)sulfonylamino]-4-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid
CID 92888085
4-[4-(4-fluorophenyl)piperazin-1-yl]-3-[(3-fluorophenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146054116
3-[[4-(2-methylpropyl)phenyl]sulfonylamino]-4-(4-piperidin-1-ylpiperidin-1-yl)benzoic acid
CID 50767042
3-[(2,4-dimethylphenyl)sulfonylamino]-4-(4-piperidin-1-ylpiperidin-1-yl)benzoic acid
CID 50767031
4-(4-cyclohexylpiperazin-1-yl)-3-[(3,4-dimethylphenyl)sulfonylamino]benzoic acid
CID 46291824
3-fluoro-4-[(3-fluorophenyl)sulfonylamino]benzoic acid
CID 63190334

Frequently Asked Questions

What is the IUPAC name of 3-[(3-fluorophenyl)sulfonylamino]-4-(4-piperidin-1-ylpiperidin-1-yl)benzoic acid?
The IUPAC name of 3-[(3-fluorophenyl)sulfonylamino]-4-(4-piperidin-1-ylpiperidin-1-yl)benzoic acid (CID 50767050) is 3-[(3-fluorophenyl)sulfonylamino]-4-(4-piperidin-1-ylpiperidin-1-yl)benzoic acid.
What is the SMILES notation for 3-[(3-fluorophenyl)sulfonylamino]-4-(4-piperidin-1-ylpiperidin-1-yl)benzoic acid?
The canonical SMILES for 3-[(3-fluorophenyl)sulfonylamino]-4-(4-piperidin-1-ylpiperidin-1-yl)benzoic acid is O=C(O)c1ccc(N2CCC(N3CCCCC3)CC2)c(NS(=O)(=O)c2cccc(F)c2)c1.
What is the InChIKey of 3-[(3-fluorophenyl)sulfonylamino]-4-(4-piperidin-1-ylpiperidin-1-yl)benzoic acid?
The InChIKey is PRESRTJGUKNOQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN3O4S/c24-18-5-4-6-20(16-18)32(30,31)25-21-15-17(23(28)29)7-8-22(21)27-13-9-19(10-14-27)26-11-2-1-3-12-26/h4-8,15-16,19,25H,1-3,9-14H2,(H,28,29).
What are the key properties of 3-[(3-fluorophenyl)sulfonylamino]-4-(4-piperidin-1-ylpiperidin-1-yl)benzoic acid?
3-[(3-fluorophenyl)sulfonylamino]-4-(4-piperidin-1-ylpiperidin-1-yl)benzoic acid has a molecular weight of 461.56 g/mol, XLogP of 3.78, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-fluorophenyl)sulfonylamino]-4-(4-piperidin-1-ylpiperidin-1-yl)benzoic acid is sourced from PubChem (CID 50767050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).