2-[4-[2-(butylamino)-2-oxoethyl]piperazin-1-yl]-5-[(2-methylphenyl)sulfonylamino]benzoic acid

C24H32N4O5S — CID 50766196

IUPAC2-[4-[2-(butylamino)-2-oxoethyl]piperazin-1-yl]-5-[(2-methylphenyl)sulfonylamino]benzoic acid
SMILESCCCCNC(=O)CN1CCN(c2ccc(NS(=O)(=O)c3ccccc3C)cc2C(=O)O)CC1
InChIInChI=1S/C24H32N4O5S/c1-3-4-11-25-23(29)17-27-12-14-28(15-13-27)21-10-9-19(16-20(21)24(30)31)26-34(32,33)22-8-6-5-7-18(22)2/h5-10,16,26H,3-4,11-15,17H2,1-2H3,(H,25,29)(H,30,31)
InChIKeyOLQKWLUEDPZLMW-UHFFFAOYSA-N
MW488.61 g/mol
LogP2.53
Rot. Bonds10

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

2-[4-[2-(butylamino)-2-oxoethyl]piperazin-1-yl]-5-[(2-methylphenyl)sulfonylamino]benzoic acid (PubChem CID 50766196) has the molecular formula C24H32N4O5S and a molecular weight of 488.61 g/mol. Its IUPAC name is 2-[4-[2-(butylamino)-2-oxoethyl]piperazin-1-yl]-5-[(2-methylphenyl)sulfonylamino]benzoic acid.

Molecular Properties

Compound Name2-[4-[2-(butylamino)-2-oxoethyl]piperazin-1-yl]-5-[(2-methylphenyl)sulfonylamino]benzoic acid
PubChem CID50766196
Molecular FormulaC24H32N4O5S
Molecular Weight488.61 g/mol
Exact Mass488.21
IUPAC Name2-[4-[2-(butylamino)-2-oxoethyl]piperazin-1-yl]-5-[(2-methylphenyl)sulfonylamino]benzoic acid
SMILESCCCCNC(=O)CN1CCN(c2ccc(NS(=O)(=O)c3ccccc3C)cc2C(=O)O)CC1
InChIInChI=1S/C24H32N4O5S/c1-3-4-11-25-23(29)17-27-12-14-28(15-13-27)21-10-9-19(16-20(21)24(30)31)26-34(32,33)22-8-6-5-7-18(22)2/h5-10,16,26H,3-4,11-15,17H2,1-2H3,(H,25,29)(H,30,31)
InChIKeyOLQKWLUEDPZLMW-UHFFFAOYSA-N
XLogP2.53
TPSA119.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.61
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-(benzenesulfonamido)-2-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazin-1-yl]benzoic acid
CID 50766193
2-[4-(2-fluorophenyl)piperazin-1-yl]-5-[(2-methylphenyl)sulfonylamino]benzoic acid
CID 50766347
5-(ethylsulfonylamino)-2-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazin-1-yl]benzoic acid
CID 50766198
5-[(5-fluoro-2-methylphenyl)sulfonylamino]-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]benzoic acid
CID 50766248
2-[4-[2-(2-methoxyethylamino)-2-oxoethyl]piperazin-1-yl]-5-[(4-methylphenyl)sulfonylamino]benzoic acid
CID 50766217
2-(4-ethylpiperazin-1-yl)-5-[(2,4,5-trimethylphenyl)sulfonylamino]benzoic acid
CID 50766120
5-[(2,5-dimethylphenyl)sulfonylamino]-2-(4-ethoxycarbonylpiperazin-1-yl)benzoic acid
CID 46291611
2-(azocan-1-yl)-5-[(2-methylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146055335
2-[4-[2-oxo-2-(propylamino)ethyl]piperazin-1-yl]-5-(propanoylamino)benzoic acid
CID 46363177
2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-[(2,4-dimethylphenyl)sulfonylamino]benzoic acid
CID 46291639
5-(benzenesulfonamido)-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]benzoic acid
CID 50766256
5-[(2-methylphenyl)sulfonylamino]-2-[4-(2-morpholin-4-ylethyl)piperidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid
CID 146055445

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(butylamino)-2-oxoethyl]piperazin-1-yl]-5-[(2-methylphenyl)sulfonylamino]benzoic acid?
The IUPAC name of 2-[4-[2-(butylamino)-2-oxoethyl]piperazin-1-yl]-5-[(2-methylphenyl)sulfonylamino]benzoic acid (CID 50766196) is 2-[4-[2-(butylamino)-2-oxoethyl]piperazin-1-yl]-5-[(2-methylphenyl)sulfonylamino]benzoic acid.
What is the SMILES notation for 2-[4-[2-(butylamino)-2-oxoethyl]piperazin-1-yl]-5-[(2-methylphenyl)sulfonylamino]benzoic acid?
The canonical SMILES for 2-[4-[2-(butylamino)-2-oxoethyl]piperazin-1-yl]-5-[(2-methylphenyl)sulfonylamino]benzoic acid is CCCCNC(=O)CN1CCN(c2ccc(NS(=O)(=O)c3ccccc3C)cc2C(=O)O)CC1.
What is the InChIKey of 2-[4-[2-(butylamino)-2-oxoethyl]piperazin-1-yl]-5-[(2-methylphenyl)sulfonylamino]benzoic acid?
The InChIKey is OLQKWLUEDPZLMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O5S/c1-3-4-11-25-23(29)17-27-12-14-28(15-13-27)21-10-9-19(16-20(21)24(30)31)26-34(32,33)22-8-6-5-7-18(22)2/h5-10,16,26H,3-4,11-15,17H2,1-2H3,(H,25,29)(H,30,31).
What are the key properties of 2-[4-[2-(butylamino)-2-oxoethyl]piperazin-1-yl]-5-[(2-methylphenyl)sulfonylamino]benzoic acid?
2-[4-[2-(butylamino)-2-oxoethyl]piperazin-1-yl]-5-[(2-methylphenyl)sulfonylamino]benzoic acid has a molecular weight of 488.61 g/mol, XLogP of 2.53, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(butylamino)-2-oxoethyl]piperazin-1-yl]-5-[(2-methylphenyl)sulfonylamino]benzoic acid is sourced from PubChem (CID 50766196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).