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

C24H24ClN3O4S — CID 50766095

IUPAC2-[4-(3-chlorophenyl)piperazin-1-yl]-5-[(4-methylphenyl)sulfonylamino]benzoic acid
SMILESCc1ccc(S(=O)(=O)Nc2ccc(N3CCN(c4cccc(Cl)c4)CC3)c(C(=O)O)c2)cc1
InChIInChI=1S/C24H24ClN3O4S/c1-17-5-8-21(9-6-17)33(31,32)26-19-7-10-23(22(16-19)24(29)30)28-13-11-27(12-14-28)20-4-2-3-18(25)15-20/h2-10,15-16,26H,11-14H2,1H3,(H,29,30)
InChIKeyGTJARUPLXCOOMB-UHFFFAOYSA-N
MW485.99 g/mol
LogP4.47
Rot. Bonds6

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

2-[4-(3-chlorophenyl)piperazin-1-yl]-5-[(4-methylphenyl)sulfonylamino]benzoic acid (PubChem CID 50766095) 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-[(4-methylphenyl)sulfonylamino]benzoic acid.

Molecular Properties

Compound Name2-[4-(3-chlorophenyl)piperazin-1-yl]-5-[(4-methylphenyl)sulfonylamino]benzoic acid
PubChem CID50766095
Molecular FormulaC24H24ClN3O4S
Molecular Weight485.99 g/mol
Exact Mass485.12
IUPAC Name2-[4-(3-chlorophenyl)piperazin-1-yl]-5-[(4-methylphenyl)sulfonylamino]benzoic acid
SMILESCc1ccc(S(=O)(=O)Nc2ccc(N3CCN(c4cccc(Cl)c4)CC3)c(C(=O)O)c2)cc1
InChIInChI=1S/C24H24ClN3O4S/c1-17-5-8-21(9-6-17)33(31,32)26-19-7-10-23(22(16-19)24(29)30)28-13-11-27(12-14-28)20-4-2-3-18(25)15-20/h2-10,15-16,26H,11-14H2,1H3,(H,29,30)
InChIKeyGTJARUPLXCOOMB-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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Related Compounds

5-[(4-methylphenyl)sulfonylamino]-2-pyrrolidin-1-ylbenzoic acid
CID 169370562
4-[4-(3-chlorophenyl)piperazin-1-yl]-3-[(4-methylphenyl)sulfonylamino]benzoic acid
CID 46291720
5-(benzenesulfonamido)-2-(4-methylpiperazin-1-yl)benzoic acid
CID 50766128
2-[4-(4-acetylphenyl)piperazin-1-yl]-5-[(3-methylphenyl)sulfonylamino]benzoic acid
CID 46291588
N-[2-[4-(3-chlorophenyl)piperazine-1-carbonyl]phenyl]-4-methylbenzenesulfonamide
CID 2967350
5-[(4-fluorophenyl)sulfonylamino]-2-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]benzoic acid
CID 92887947
2-[4-[2-(2-methoxyethylamino)-2-oxoethyl]piperazin-1-yl]-5-[(4-methylphenyl)sulfonylamino]benzoic acid
CID 50766217
5-[(4-methylphenyl)sulfonylamino]-2-[(3S)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid
CID 92887972
N-[3-chloro-4-[4-(3-phenylprop-2-enoyl)piperazin-1-yl]phenyl]-4-methylbenzenesulfonamide
CID 169372116
5-(ethylsulfonylamino)-2-(4-phenylpiperazin-1-yl)benzoic acid
CID 50766285
2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-[(2,4-dimethylphenyl)sulfonylamino]benzoic acid
CID 46291639
5-[(4-propan-2-ylphenyl)sulfonylamino]-2-(4-propylpiperazin-1-yl)benzoic acid
CID 50766170

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-chlorophenyl)piperazin-1-yl]-5-[(4-methylphenyl)sulfonylamino]benzoic acid?
The IUPAC name of 2-[4-(3-chlorophenyl)piperazin-1-yl]-5-[(4-methylphenyl)sulfonylamino]benzoic acid (CID 50766095) is 2-[4-(3-chlorophenyl)piperazin-1-yl]-5-[(4-methylphenyl)sulfonylamino]benzoic acid.
What is the SMILES notation for 2-[4-(3-chlorophenyl)piperazin-1-yl]-5-[(4-methylphenyl)sulfonylamino]benzoic acid?
The canonical SMILES for 2-[4-(3-chlorophenyl)piperazin-1-yl]-5-[(4-methylphenyl)sulfonylamino]benzoic acid is Cc1ccc(S(=O)(=O)Nc2ccc(N3CCN(c4cccc(Cl)c4)CC3)c(C(=O)O)c2)cc1.
What is the InChIKey of 2-[4-(3-chlorophenyl)piperazin-1-yl]-5-[(4-methylphenyl)sulfonylamino]benzoic acid?
The InChIKey is GTJARUPLXCOOMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN3O4S/c1-17-5-8-21(9-6-17)33(31,32)26-19-7-10-23(22(16-19)24(29)30)28-13-11-27(12-14-28)20-4-2-3-18(25)15-20/h2-10,15-16,26H,11-14H2,1H3,(H,29,30).
What are the key properties of 2-[4-(3-chlorophenyl)piperazin-1-yl]-5-[(4-methylphenyl)sulfonylamino]benzoic acid?
2-[4-(3-chlorophenyl)piperazin-1-yl]-5-[(4-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-[(4-methylphenyl)sulfonylamino]benzoic acid is sourced from PubChem (CID 50766095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).