2-(4-pyridin-2-ylpiperazin-1-yl)-5-[(2,4,6-trimethylphenyl)sulfonylamino]benzoic acid

C25H28N4O4S — CID 50766070

IUPAC2-(4-pyridin-2-ylpiperazin-1-yl)-5-[(2,4,6-trimethylphenyl)sulfonylamino]benzoic acid
SMILESCc1cc(C)c(S(=O)(=O)Nc2ccc(N3CCN(c4ccccn4)CC3)c(C(=O)O)c2)c(C)c1
InChIInChI=1S/C25H28N4O4S/c1-17-14-18(2)24(19(3)15-17)34(32,33)27-20-7-8-22(21(16-20)25(30)31)28-10-12-29(13-11-28)23-6-4-5-9-26-23/h4-9,14-16,27H,10-13H2,1-3H3,(H,30,31)
InChIKeyDMHBFDZRBGRNLD-UHFFFAOYSA-N
MW480.59 g/mol
LogP3.83
Rot. Bonds6

About 2-(4-pyridin-2-ylpiperazin-1-yl)-5-[(2,4,6-trimethylphenyl)sulfonylamino]benzoic acid

2-(4-pyridin-2-ylpiperazin-1-yl)-5-[(2,4,6-trimethylphenyl)sulfonylamino]benzoic acid (PubChem CID 50766070) has the molecular formula C25H28N4O4S and a molecular weight of 480.59 g/mol. Its IUPAC name is 2-(4-pyridin-2-ylpiperazin-1-yl)-5-[(2,4,6-trimethylphenyl)sulfonylamino]benzoic acid.

Molecular Properties

Compound Name2-(4-pyridin-2-ylpiperazin-1-yl)-5-[(2,4,6-trimethylphenyl)sulfonylamino]benzoic acid
PubChem CID50766070
Molecular FormulaC25H28N4O4S
Molecular Weight480.59 g/mol
Exact Mass480.18
IUPAC Name2-(4-pyridin-2-ylpiperazin-1-yl)-5-[(2,4,6-trimethylphenyl)sulfonylamino]benzoic acid
SMILESCc1cc(C)c(S(=O)(=O)Nc2ccc(N3CCN(c4ccccn4)CC3)c(C(=O)O)c2)c(C)c1
InChIInChI=1S/C25H28N4O4S/c1-17-14-18(2)24(19(3)15-17)34(32,33)27-20-7-8-22(21(16-20)25(30)31)28-10-12-29(13-11-28)23-6-4-5-9-26-23/h4-9,14-16,27H,10-13H2,1-3H3,(H,30,31)
InChIKeyDMHBFDZRBGRNLD-UHFFFAOYSA-N
XLogP3.83
TPSA102.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.59
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-pyridin-2-ylpiperazin-1-yl)-5-[(2,4,6-trimethylphenyl)sulfonylamino]benzoic acid?
The IUPAC name of 2-(4-pyridin-2-ylpiperazin-1-yl)-5-[(2,4,6-trimethylphenyl)sulfonylamino]benzoic acid (CID 50766070) is 2-(4-pyridin-2-ylpiperazin-1-yl)-5-[(2,4,6-trimethylphenyl)sulfonylamino]benzoic acid.
What is the SMILES notation for 2-(4-pyridin-2-ylpiperazin-1-yl)-5-[(2,4,6-trimethylphenyl)sulfonylamino]benzoic acid?
The canonical SMILES for 2-(4-pyridin-2-ylpiperazin-1-yl)-5-[(2,4,6-trimethylphenyl)sulfonylamino]benzoic acid is Cc1cc(C)c(S(=O)(=O)Nc2ccc(N3CCN(c4ccccn4)CC3)c(C(=O)O)c2)c(C)c1.
What is the InChIKey of 2-(4-pyridin-2-ylpiperazin-1-yl)-5-[(2,4,6-trimethylphenyl)sulfonylamino]benzoic acid?
The InChIKey is DMHBFDZRBGRNLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O4S/c1-17-14-18(2)24(19(3)15-17)34(32,33)27-20-7-8-22(21(16-20)25(30)31)28-10-12-29(13-11-28)23-6-4-5-9-26-23/h4-9,14-16,27H,10-13H2,1-3H3,(H,30,31).
What are the key properties of 2-(4-pyridin-2-ylpiperazin-1-yl)-5-[(2,4,6-trimethylphenyl)sulfonylamino]benzoic acid?
2-(4-pyridin-2-ylpiperazin-1-yl)-5-[(2,4,6-trimethylphenyl)sulfonylamino]benzoic acid has a molecular weight of 480.59 g/mol, XLogP of 3.83, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-pyridin-2-ylpiperazin-1-yl)-5-[(2,4,6-trimethylphenyl)sulfonylamino]benzoic acid is sourced from PubChem (CID 50766070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).