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

C23H24N4O4S — CID 46291882

IUPAC3-[(4-methylphenyl)sulfonylamino]-4-(4-pyridin-2-ylpiperazin-1-yl)benzoic acid
SMILESCc1ccc(S(=O)(=O)Nc2cc(C(=O)O)ccc2N2CCN(c3ccccn3)CC2)cc1
InChIInChI=1S/C23H24N4O4S/c1-17-5-8-19(9-6-17)32(30,31)25-20-16-18(23(28)29)7-10-21(20)26-12-14-27(15-13-26)22-4-2-3-11-24-22/h2-11,16,25H,12-15H2,1H3,(H,28,29)
InChIKeyHKUZAUBRSXACGL-UHFFFAOYSA-N
MW452.54 g/mol
LogP3.22
Rot. Bonds6

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

3-[(4-methylphenyl)sulfonylamino]-4-(4-pyridin-2-ylpiperazin-1-yl)benzoic acid (PubChem CID 46291882) has the molecular formula C23H24N4O4S and a molecular weight of 452.54 g/mol. Its IUPAC name is 3-[(4-methylphenyl)sulfonylamino]-4-(4-pyridin-2-ylpiperazin-1-yl)benzoic acid.

Molecular Properties

Compound Name3-[(4-methylphenyl)sulfonylamino]-4-(4-pyridin-2-ylpiperazin-1-yl)benzoic acid
PubChem CID46291882
Molecular FormulaC23H24N4O4S
Molecular Weight452.54 g/mol
Exact Mass452.15
IUPAC Name3-[(4-methylphenyl)sulfonylamino]-4-(4-pyridin-2-ylpiperazin-1-yl)benzoic acid
SMILESCc1ccc(S(=O)(=O)Nc2cc(C(=O)O)ccc2N2CCN(c3ccccn3)CC2)cc1
InChIInChI=1S/C23H24N4O4S/c1-17-5-8-19(9-6-17)32(30,31)25-20-16-18(23(28)29)7-10-21(20)26-12-14-27(15-13-26)22-4-2-3-11-24-22/h2-11,16,25H,12-15H2,1H3,(H,28,29)
InChIKeyHKUZAUBRSXACGL-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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Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylphenyl)sulfonylamino]-4-(4-pyridin-2-ylpiperazin-1-yl)benzoic acid?
The IUPAC name of 3-[(4-methylphenyl)sulfonylamino]-4-(4-pyridin-2-ylpiperazin-1-yl)benzoic acid (CID 46291882) is 3-[(4-methylphenyl)sulfonylamino]-4-(4-pyridin-2-ylpiperazin-1-yl)benzoic acid.
What is the SMILES notation for 3-[(4-methylphenyl)sulfonylamino]-4-(4-pyridin-2-ylpiperazin-1-yl)benzoic acid?
The canonical SMILES for 3-[(4-methylphenyl)sulfonylamino]-4-(4-pyridin-2-ylpiperazin-1-yl)benzoic acid is Cc1ccc(S(=O)(=O)Nc2cc(C(=O)O)ccc2N2CCN(c3ccccn3)CC2)cc1.
What is the InChIKey of 3-[(4-methylphenyl)sulfonylamino]-4-(4-pyridin-2-ylpiperazin-1-yl)benzoic acid?
The InChIKey is HKUZAUBRSXACGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O4S/c1-17-5-8-19(9-6-17)32(30,31)25-20-16-18(23(28)29)7-10-21(20)26-12-14-27(15-13-26)22-4-2-3-11-24-22/h2-11,16,25H,12-15H2,1H3,(H,28,29).
What are the key properties of 3-[(4-methylphenyl)sulfonylamino]-4-(4-pyridin-2-ylpiperazin-1-yl)benzoic acid?
3-[(4-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-[(4-methylphenyl)sulfonylamino]-4-(4-pyridin-2-ylpiperazin-1-yl)benzoic acid is sourced from PubChem (CID 46291882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).