5-[(3-fluorophenyl)sulfonylamino]-2-(4-piperidin-1-ylpiperidin-1-yl)benzoic acid

C23H28FN3O4S — CID 50766797

IUPAC5-[(3-fluorophenyl)sulfonylamino]-2-(4-piperidin-1-ylpiperidin-1-yl)benzoic acid
SMILESO=C(O)c1cc(NS(=O)(=O)c2cccc(F)c2)ccc1N1CCC(N2CCCCC2)CC1
InChIInChI=1S/C23H28FN3O4S/c24-17-5-4-6-20(15-17)32(30,31)25-18-7-8-22(21(16-18)23(28)29)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)
InChIKeyDFEXSABSQWMHKV-UHFFFAOYSA-N
MW461.56 g/mol
LogP3.78
Rot. Bonds6

About 5-[(3-fluorophenyl)sulfonylamino]-2-(4-piperidin-1-ylpiperidin-1-yl)benzoic acid

5-[(3-fluorophenyl)sulfonylamino]-2-(4-piperidin-1-ylpiperidin-1-yl)benzoic acid (PubChem CID 50766797) has the molecular formula C23H28FN3O4S and a molecular weight of 461.56 g/mol. Its IUPAC name is 5-[(3-fluorophenyl)sulfonylamino]-2-(4-piperidin-1-ylpiperidin-1-yl)benzoic acid.

Molecular Properties

Compound Name5-[(3-fluorophenyl)sulfonylamino]-2-(4-piperidin-1-ylpiperidin-1-yl)benzoic acid
PubChem CID50766797
Molecular FormulaC23H28FN3O4S
Molecular Weight461.56 g/mol
Exact Mass461.18
IUPAC Name5-[(3-fluorophenyl)sulfonylamino]-2-(4-piperidin-1-ylpiperidin-1-yl)benzoic acid
SMILESO=C(O)c1cc(NS(=O)(=O)c2cccc(F)c2)ccc1N1CCC(N2CCCCC2)CC1
InChIInChI=1S/C23H28FN3O4S/c24-17-5-4-6-20(15-17)32(30,31)25-18-7-8-22(21(16-18)23(28)29)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)
InChIKeyDFEXSABSQWMHKV-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

Computed Properties (RDKit)

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

Analyze 5-[(3-fluorophenyl)sulfonylamino]-2-(4-piperidin-1-ylpiperidin-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

5-[(3,4-dimethylphenyl)sulfonylamino]-2-(4-piperidin-1-ylpiperidin-1-yl)benzoic acid
CID 50766785
3-[(3-fluorophenyl)sulfonylamino]-4-(4-piperidin-1-ylpiperidin-1-yl)benzoic acid
CID 50767050
2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-5-[(3-fluorophenyl)sulfonylamino]benzoic acid
CID 50766373
2-(4-cyclohexylpiperazin-1-yl)-5-[(3,4-dimethylphenyl)sulfonylamino]benzoic acid
CID 50766012
5-[(3-methylphenyl)sulfonylamino]-2-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]benzoic acid
CID 50766923
2-chloro-5-[(3-fluorophenyl)sulfonylamino]benzoic acid
CID 51118457
5-[(3-chloro-2-methylphenyl)sulfonylamino]-2-(4-cyclohexylpiperazin-1-yl)benzoic acid
CID 50766047
2-(azepan-1-yl)-5-[(4-fluorophenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146055154
5-fluoro-2-(3-piperidin-1-ylpyrrolidin-1-yl)benzoic acid
CID 63170206
2-(4-cyclohexylpiperazin-1-yl)-5-[(4-propan-2-ylphenyl)sulfonylamino]benzoic acid
CID 50766013
2-(azocan-1-yl)-5-[(5-fluoro-2-methylphenyl)sulfonylamino]benzoic acid
CID 46292221
N-[4-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-3-(piperidine-1-carbonyl)phenyl]benzenesulfonamide
CID 42679043

Frequently Asked Questions

What is the IUPAC name of 5-[(3-fluorophenyl)sulfonylamino]-2-(4-piperidin-1-ylpiperidin-1-yl)benzoic acid?
The IUPAC name of 5-[(3-fluorophenyl)sulfonylamino]-2-(4-piperidin-1-ylpiperidin-1-yl)benzoic acid (CID 50766797) is 5-[(3-fluorophenyl)sulfonylamino]-2-(4-piperidin-1-ylpiperidin-1-yl)benzoic acid.
What is the SMILES notation for 5-[(3-fluorophenyl)sulfonylamino]-2-(4-piperidin-1-ylpiperidin-1-yl)benzoic acid?
The canonical SMILES for 5-[(3-fluorophenyl)sulfonylamino]-2-(4-piperidin-1-ylpiperidin-1-yl)benzoic acid is O=C(O)c1cc(NS(=O)(=O)c2cccc(F)c2)ccc1N1CCC(N2CCCCC2)CC1.
What is the InChIKey of 5-[(3-fluorophenyl)sulfonylamino]-2-(4-piperidin-1-ylpiperidin-1-yl)benzoic acid?
The InChIKey is DFEXSABSQWMHKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN3O4S/c24-17-5-4-6-20(15-17)32(30,31)25-18-7-8-22(21(16-18)23(28)29)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 5-[(3-fluorophenyl)sulfonylamino]-2-(4-piperidin-1-ylpiperidin-1-yl)benzoic acid?
5-[(3-fluorophenyl)sulfonylamino]-2-(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 5-[(3-fluorophenyl)sulfonylamino]-2-(4-piperidin-1-ylpiperidin-1-yl)benzoic acid is sourced from PubChem (CID 50766797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).