3-[(3-methylphenyl)sulfonylamino]-4-(4-pyridin-2-ylpiperazin-1-yl)benzoic acid

C23H24N4O4S — CID 46291899

IUPAC3-[(3-methylphenyl)sulfonylamino]-4-(4-pyridin-2-ylpiperazin-1-yl)benzoic acid
SMILESCc1cccc(S(=O)(=O)Nc2cc(C(=O)O)ccc2N2CCN(c3ccccn3)CC2)c1
InChIInChI=1S/C23H24N4O4S/c1-17-5-4-6-19(15-17)32(30,31)25-20-16-18(23(28)29)8-9-21(20)26-11-13-27(14-12-26)22-7-2-3-10-24-22/h2-10,15-16,25H,11-14H2,1H3,(H,28,29)
InChIKeyVECOUVRFVSRSQY-UHFFFAOYSA-N
MW452.54 g/mol
LogP3.22
Rot. Bonds6

About 3-[(3-methylphenyl)sulfonylamino]-4-(4-pyridin-2-ylpiperazin-1-yl)benzoic acid

3-[(3-methylphenyl)sulfonylamino]-4-(4-pyridin-2-ylpiperazin-1-yl)benzoic acid (PubChem CID 46291899) has the molecular formula C23H24N4O4S and a molecular weight of 452.54 g/mol. Its IUPAC name is 3-[(3-methylphenyl)sulfonylamino]-4-(4-pyridin-2-ylpiperazin-1-yl)benzoic acid.

Molecular Properties

Compound Name3-[(3-methylphenyl)sulfonylamino]-4-(4-pyridin-2-ylpiperazin-1-yl)benzoic acid
PubChem CID46291899
Molecular FormulaC23H24N4O4S
Molecular Weight452.54 g/mol
Exact Mass452.15
IUPAC Name3-[(3-methylphenyl)sulfonylamino]-4-(4-pyridin-2-ylpiperazin-1-yl)benzoic acid
SMILESCc1cccc(S(=O)(=O)Nc2cc(C(=O)O)ccc2N2CCN(c3ccccn3)CC2)c1
InChIInChI=1S/C23H24N4O4S/c1-17-5-4-6-19(15-17)32(30,31)25-20-16-18(23(28)29)8-9-21(20)26-11-13-27(14-12-26)22-7-2-3-10-24-22/h2-10,15-16,25H,11-14H2,1H3,(H,28,29)
InChIKeyVECOUVRFVSRSQY-UHFFFAOYSA-N
XLogP3.22
TPSA102.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.54
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(4-methylphenyl)sulfonylamino]-4-(4-pyridin-2-ylpiperazin-1-yl)benzoic acid
CID 46291882
3-[(2,5-dimethylphenyl)sulfonylamino]-4-(4-pyridin-2-ylpiperazin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid
CID 146054093
4-[4-(2-chlorophenyl)piperazin-1-yl]-3-[(3-methylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146054006
3-[(3-methylphenyl)sulfonylamino]-4-morpholin-4-ylbenzoic acid;2,2,2-trifluoroacetic acid
CID 146074114
3-[(3-methylphenyl)sulfonylamino]-4-[4-[2-oxo-2-(propylamino)ethyl]piperazin-1-yl]benzoic acid
CID 50766503
3-[(3-fluorophenyl)sulfonylamino]-4-(4-methylpiperazin-1-yl)benzoic acid
CID 46291743
4-[(3S)-3-ethoxycarbonylpiperidin-1-yl]-3-[(3-methylphenyl)sulfonylamino]benzoic acid
CID 92888041
3-[(3-methylphenyl)sulfonylamino]-4-(3-methylpiperidin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid
CID 146055949
4-[4-(2-chlorophenyl)piperazin-1-yl]-3-[(3-fluorophenyl)sulfonylamino]benzoic acid
CID 46291786
4-[4-(3-chlorophenyl)piperazin-1-yl]-3-[(4-methylphenyl)sulfonylamino]benzoic acid
CID 46291720
3-(benzenesulfonamido)-4-[4-(4-chlorophenyl)piperazin-1-yl]benzoic acid
CID 46291835
3-[(3,5-dimethylphenyl)sulfonylamino]-4-(4-methylpiperidin-1-yl)benzoic acid
CID 50766822

Frequently Asked Questions

What is the IUPAC name of 3-[(3-methylphenyl)sulfonylamino]-4-(4-pyridin-2-ylpiperazin-1-yl)benzoic acid?
The IUPAC name of 3-[(3-methylphenyl)sulfonylamino]-4-(4-pyridin-2-ylpiperazin-1-yl)benzoic acid (CID 46291899) is 3-[(3-methylphenyl)sulfonylamino]-4-(4-pyridin-2-ylpiperazin-1-yl)benzoic acid.
What is the SMILES notation for 3-[(3-methylphenyl)sulfonylamino]-4-(4-pyridin-2-ylpiperazin-1-yl)benzoic acid?
The canonical SMILES for 3-[(3-methylphenyl)sulfonylamino]-4-(4-pyridin-2-ylpiperazin-1-yl)benzoic acid is Cc1cccc(S(=O)(=O)Nc2cc(C(=O)O)ccc2N2CCN(c3ccccn3)CC2)c1.
What is the InChIKey of 3-[(3-methylphenyl)sulfonylamino]-4-(4-pyridin-2-ylpiperazin-1-yl)benzoic acid?
The InChIKey is VECOUVRFVSRSQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O4S/c1-17-5-4-6-19(15-17)32(30,31)25-20-16-18(23(28)29)8-9-21(20)26-11-13-27(14-12-26)22-7-2-3-10-24-22/h2-10,15-16,25H,11-14H2,1H3,(H,28,29).
What are the key properties of 3-[(3-methylphenyl)sulfonylamino]-4-(4-pyridin-2-ylpiperazin-1-yl)benzoic acid?
3-[(3-methylphenyl)sulfonylamino]-4-(4-pyridin-2-ylpiperazin-1-yl)benzoic acid has a molecular weight of 452.54 g/mol, XLogP of 3.22, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methylphenyl)sulfonylamino]-4-(4-pyridin-2-ylpiperazin-1-yl)benzoic acid is sourced from PubChem (CID 46291899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).