4-[4-(2-chlorophenyl)piperazin-1-yl]-3-[(3-fluorophenyl)sulfonylamino]benzoic acid

C23H21ClFN3O4S — CID 46291786

IUPAC4-[4-(2-chlorophenyl)piperazin-1-yl]-3-[(3-fluorophenyl)sulfonylamino]benzoic acid
SMILESO=C(O)c1ccc(N2CCN(c3ccccc3Cl)CC2)c(NS(=O)(=O)c2cccc(F)c2)c1
InChIInChI=1S/C23H21ClFN3O4S/c24-19-6-1-2-7-21(19)27-10-12-28(13-11-27)22-9-8-16(23(29)30)14-20(22)26-33(31,32)18-5-3-4-17(25)15-18/h1-9,14-15,26H,10-13H2,(H,29,30)
InChIKeyAKTIANDHDZSDNT-UHFFFAOYSA-N
MW489.96 g/mol
LogP4.30
Rot. Bonds6

About 4-[4-(2-chlorophenyl)piperazin-1-yl]-3-[(3-fluorophenyl)sulfonylamino]benzoic acid

4-[4-(2-chlorophenyl)piperazin-1-yl]-3-[(3-fluorophenyl)sulfonylamino]benzoic acid (PubChem CID 46291786) has the molecular formula C23H21ClFN3O4S and a molecular weight of 489.96 g/mol. Its IUPAC name is 4-[4-(2-chlorophenyl)piperazin-1-yl]-3-[(3-fluorophenyl)sulfonylamino]benzoic acid.

Molecular Properties

Compound Name4-[4-(2-chlorophenyl)piperazin-1-yl]-3-[(3-fluorophenyl)sulfonylamino]benzoic acid
PubChem CID46291786
Molecular FormulaC23H21ClFN3O4S
Molecular Weight489.96 g/mol
Exact Mass489.09
IUPAC Name4-[4-(2-chlorophenyl)piperazin-1-yl]-3-[(3-fluorophenyl)sulfonylamino]benzoic acid
SMILESO=C(O)c1ccc(N2CCN(c3ccccc3Cl)CC2)c(NS(=O)(=O)c2cccc(F)c2)c1
InChIInChI=1S/C23H21ClFN3O4S/c24-19-6-1-2-7-21(19)27-10-12-28(13-11-27)22-9-8-16(23(29)30)14-20(22)26-33(31,32)18-5-3-4-17(25)15-18/h1-9,14-15,26H,10-13H2,(H,29,30)
InChIKeyAKTIANDHDZSDNT-UHFFFAOYSA-N
XLogP4.30
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.96
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(3-fluorophenyl)sulfonylamino]-4-(4-methylpiperazin-1-yl)benzoic acid
CID 46291743
4-[4-(2-chlorophenyl)piperazin-1-yl]-3-[(3-methylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146054006
3-[(3-fluorophenyl)sulfonylamino]-4-(4-piperidin-1-ylpiperidin-1-yl)benzoic acid
CID 50767050
4-[4-(4-fluorophenyl)piperazin-1-yl]-3-[(3-fluorophenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146054116
3-[(3-fluorophenyl)sulfonylamino]-4-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid
CID 92888085
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-(benzenesulfonamido)-4-[4-(4-chlorophenyl)piperazin-1-yl]benzoic acid
CID 46291835
3-fluoro-4-[(3-fluorophenyl)sulfonylamino]benzoic acid
CID 63190334
3-(benzenesulfonamido)-4-[4-(4-chlorophenyl)piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid
CID 146054057
4-[4-(2-fluorophenyl)piperazin-1-yl]-3-[(4-propan-2-ylphenyl)sulfonylamino]benzoic acid
CID 46291955
3-[[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid
CID 45464518

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-chlorophenyl)piperazin-1-yl]-3-[(3-fluorophenyl)sulfonylamino]benzoic acid?
The IUPAC name of 4-[4-(2-chlorophenyl)piperazin-1-yl]-3-[(3-fluorophenyl)sulfonylamino]benzoic acid (CID 46291786) is 4-[4-(2-chlorophenyl)piperazin-1-yl]-3-[(3-fluorophenyl)sulfonylamino]benzoic acid.
What is the SMILES notation for 4-[4-(2-chlorophenyl)piperazin-1-yl]-3-[(3-fluorophenyl)sulfonylamino]benzoic acid?
The canonical SMILES for 4-[4-(2-chlorophenyl)piperazin-1-yl]-3-[(3-fluorophenyl)sulfonylamino]benzoic acid is O=C(O)c1ccc(N2CCN(c3ccccc3Cl)CC2)c(NS(=O)(=O)c2cccc(F)c2)c1.
What is the InChIKey of 4-[4-(2-chlorophenyl)piperazin-1-yl]-3-[(3-fluorophenyl)sulfonylamino]benzoic acid?
The InChIKey is AKTIANDHDZSDNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClFN3O4S/c24-19-6-1-2-7-21(19)27-10-12-28(13-11-27)22-9-8-16(23(29)30)14-20(22)26-33(31,32)18-5-3-4-17(25)15-18/h1-9,14-15,26H,10-13H2,(H,29,30).
What are the key properties of 4-[4-(2-chlorophenyl)piperazin-1-yl]-3-[(3-fluorophenyl)sulfonylamino]benzoic acid?
4-[4-(2-chlorophenyl)piperazin-1-yl]-3-[(3-fluorophenyl)sulfonylamino]benzoic acid has a molecular weight of 489.96 g/mol, XLogP of 4.30, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-chlorophenyl)piperazin-1-yl]-3-[(3-fluorophenyl)sulfonylamino]benzoic acid is sourced from PubChem (CID 46291786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).