3-[(3-fluorophenyl)sulfonylamino]-4-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid

C23H28FN3O4S — CID 92888085

IUPAC3-[(3-fluorophenyl)sulfonylamino]-4-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid
SMILESO=C(O)c1ccc(N2CCC[C@H](CN3CCCC3)C2)c(NS(=O)(=O)c2cccc(F)c2)c1
InChIInChI=1S/C23H28FN3O4S/c24-19-6-3-7-20(14-19)32(30,31)25-21-13-18(23(28)29)8-9-22(21)27-12-4-5-17(16-27)15-26-10-1-2-11-26/h3,6-9,13-14,17,25H,1-2,4-5,10-12,15-16H2,(H,28,29)/t17-/m1/s1
InChIKeyULFZKXQMBOQNKS-QGZVFWFLSA-N
MW461.56 g/mol
LogP3.64
Rot. Bonds7

About 3-[(3-fluorophenyl)sulfonylamino]-4-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid

3-[(3-fluorophenyl)sulfonylamino]-4-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid (PubChem CID 92888085) has the molecular formula C23H28FN3O4S and a molecular weight of 461.56 g/mol. Its IUPAC name is 3-[(3-fluorophenyl)sulfonylamino]-4-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[(3-fluorophenyl)sulfonylamino]-4-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid
PubChem CID92888085
Molecular FormulaC23H28FN3O4S
Molecular Weight461.56 g/mol
Exact Mass461.18
IUPAC Name3-[(3-fluorophenyl)sulfonylamino]-4-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid
SMILESO=C(O)c1ccc(N2CCC[C@H](CN3CCCC3)C2)c(NS(=O)(=O)c2cccc(F)c2)c1
InChIInChI=1S/C23H28FN3O4S/c24-19-6-3-7-20(14-19)32(30,31)25-21-13-18(23(28)29)8-9-22(21)27-12-4-5-17(16-27)15-26-10-1-2-11-26/h3,6-9,13-14,17,25H,1-2,4-5,10-12,15-16H2,(H,28,29)/t17-/m1/s1
InChIKeyULFZKXQMBOQNKS-QGZVFWFLSA-N
XLogP3.64
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.56
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[(3-fluorophenyl)sulfonylamino]-4-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(3,4-dimethylphenyl)sulfonylamino]-4-[(3S)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid
CID 92888076
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
4-[(3S)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-3-(thiophen-2-ylsulfonylamino)benzoic acid
CID 92866779
3-[(4-ethoxyphenyl)sulfonylamino]-4-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid
CID 92888089
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
3-[(3-fluorophenyl)sulfonylamino]-4-(4-piperidin-1-ylpiperidin-1-yl)benzoic acid
CID 50767050
5-[(3-fluorophenyl)sulfonylamino]-2-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyridine-3-carboxylic acid
CID 53024932
3-benzamido-4-[(3S)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid
CID 95064055
4-[4-(4-fluorophenyl)piperazin-1-yl]-3-[(3-fluorophenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146054116
4-[(3S)-3-ethoxycarbonylpiperidin-1-yl]-3-[(3-methylphenyl)sulfonylamino]benzoic acid
CID 92888041

Frequently Asked Questions

What is the IUPAC name of 3-[(3-fluorophenyl)sulfonylamino]-4-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid?
The IUPAC name of 3-[(3-fluorophenyl)sulfonylamino]-4-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid (CID 92888085) is 3-[(3-fluorophenyl)sulfonylamino]-4-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid.
What is the SMILES notation for 3-[(3-fluorophenyl)sulfonylamino]-4-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid?
The canonical SMILES for 3-[(3-fluorophenyl)sulfonylamino]-4-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid is O=C(O)c1ccc(N2CCC[C@H](CN3CCCC3)C2)c(NS(=O)(=O)c2cccc(F)c2)c1.
What is the InChIKey of 3-[(3-fluorophenyl)sulfonylamino]-4-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid?
The InChIKey is ULFZKXQMBOQNKS-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H28FN3O4S/c24-19-6-3-7-20(14-19)32(30,31)25-21-13-18(23(28)29)8-9-22(21)27-12-4-5-17(16-27)15-26-10-1-2-11-26/h3,6-9,13-14,17,25H,1-2,4-5,10-12,15-16H2,(H,28,29)/t17-/m1/s1.
What are the key properties of 3-[(3-fluorophenyl)sulfonylamino]-4-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid?
3-[(3-fluorophenyl)sulfonylamino]-4-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid has a molecular weight of 461.56 g/mol, XLogP of 3.64, 7 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-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid is sourced from PubChem (CID 92888085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).