2-[4-(3-chlorophenyl)piperazin-1-yl]-5-[(3-methylphenyl)sulfonylamino]benzoic acid

C24H24ClN3O4S — CID 50766114

IUPAC2-[4-(3-chlorophenyl)piperazin-1-yl]-5-[(3-methylphenyl)sulfonylamino]benzoic acid
SMILESCc1cccc(S(=O)(=O)Nc2ccc(N3CCN(c4cccc(Cl)c4)CC3)c(C(=O)O)c2)c1
InChIInChI=1S/C24H24ClN3O4S/c1-17-4-2-7-21(14-17)33(31,32)26-19-8-9-23(22(16-19)24(29)30)28-12-10-27(11-13-28)20-6-3-5-18(25)15-20/h2-9,14-16,26H,10-13H2,1H3,(H,29,30)
InChIKeyJBFCIVHTDLLHOD-UHFFFAOYSA-N
MW485.99 g/mol
LogP4.47
Rot. Bonds6

About 2-[4-(3-chlorophenyl)piperazin-1-yl]-5-[(3-methylphenyl)sulfonylamino]benzoic acid

2-[4-(3-chlorophenyl)piperazin-1-yl]-5-[(3-methylphenyl)sulfonylamino]benzoic acid (PubChem CID 50766114) has the molecular formula C24H24ClN3O4S and a molecular weight of 485.99 g/mol. Its IUPAC name is 2-[4-(3-chlorophenyl)piperazin-1-yl]-5-[(3-methylphenyl)sulfonylamino]benzoic acid.

Molecular Properties

Compound Name2-[4-(3-chlorophenyl)piperazin-1-yl]-5-[(3-methylphenyl)sulfonylamino]benzoic acid
PubChem CID50766114
Molecular FormulaC24H24ClN3O4S
Molecular Weight485.99 g/mol
Exact Mass485.12
IUPAC Name2-[4-(3-chlorophenyl)piperazin-1-yl]-5-[(3-methylphenyl)sulfonylamino]benzoic acid
SMILESCc1cccc(S(=O)(=O)Nc2ccc(N3CCN(c4cccc(Cl)c4)CC3)c(C(=O)O)c2)c1
InChIInChI=1S/C24H24ClN3O4S/c1-17-4-2-7-21(14-17)33(31,32)26-19-8-9-23(22(16-19)24(29)30)28-12-10-27(11-13-28)20-6-3-5-18(25)15-20/h2-9,14-16,26H,10-13H2,1H3,(H,29,30)
InChIKeyJBFCIVHTDLLHOD-UHFFFAOYSA-N
XLogP4.47
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.99
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(3-chlorophenyl)piperazin-1-yl]-5-[(3-methylphenyl)sulfonylamino]benzoic acid?
The IUPAC name of 2-[4-(3-chlorophenyl)piperazin-1-yl]-5-[(3-methylphenyl)sulfonylamino]benzoic acid (CID 50766114) is 2-[4-(3-chlorophenyl)piperazin-1-yl]-5-[(3-methylphenyl)sulfonylamino]benzoic acid.
What is the SMILES notation for 2-[4-(3-chlorophenyl)piperazin-1-yl]-5-[(3-methylphenyl)sulfonylamino]benzoic acid?
The canonical SMILES for 2-[4-(3-chlorophenyl)piperazin-1-yl]-5-[(3-methylphenyl)sulfonylamino]benzoic acid is Cc1cccc(S(=O)(=O)Nc2ccc(N3CCN(c4cccc(Cl)c4)CC3)c(C(=O)O)c2)c1.
What is the InChIKey of 2-[4-(3-chlorophenyl)piperazin-1-yl]-5-[(3-methylphenyl)sulfonylamino]benzoic acid?
The InChIKey is JBFCIVHTDLLHOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN3O4S/c1-17-4-2-7-21(14-17)33(31,32)26-19-8-9-23(22(16-19)24(29)30)28-12-10-27(11-13-28)20-6-3-5-18(25)15-20/h2-9,14-16,26H,10-13H2,1H3,(H,29,30).
What are the key properties of 2-[4-(3-chlorophenyl)piperazin-1-yl]-5-[(3-methylphenyl)sulfonylamino]benzoic acid?
2-[4-(3-chlorophenyl)piperazin-1-yl]-5-[(3-methylphenyl)sulfonylamino]benzoic acid has a molecular weight of 485.99 g/mol, XLogP of 4.47, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-chlorophenyl)piperazin-1-yl]-5-[(3-methylphenyl)sulfonylamino]benzoic acid is sourced from PubChem (CID 50766114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).