2-[4-(2-cyanoethyl)piperazin-1-yl]-5-[(4-ethoxyphenyl)sulfonylamino]benzoic acid

C22H26N4O5S — CID 46291694

IUPAC2-[4-(2-cyanoethyl)piperazin-1-yl]-5-[(4-ethoxyphenyl)sulfonylamino]benzoic acid
SMILESCCOc1ccc(S(=O)(=O)Nc2ccc(N3CCN(CCC#N)CC3)c(C(=O)O)c2)cc1
InChIInChI=1S/C22H26N4O5S/c1-2-31-18-5-7-19(8-6-18)32(29,30)24-17-4-9-21(20(16-17)22(27)28)26-14-12-25(13-15-26)11-3-10-23/h4-9,16,24H,2-3,11-15H2,1H3,(H,27,28)
InChIKeyKGBZDZDZDKRBTA-UHFFFAOYSA-N
MW458.54 g/mol
LogP2.62
Rot. Bonds9

About 2-[4-(2-cyanoethyl)piperazin-1-yl]-5-[(4-ethoxyphenyl)sulfonylamino]benzoic acid

2-[4-(2-cyanoethyl)piperazin-1-yl]-5-[(4-ethoxyphenyl)sulfonylamino]benzoic acid (PubChem CID 46291694) has the molecular formula C22H26N4O5S and a molecular weight of 458.54 g/mol. Its IUPAC name is 2-[4-(2-cyanoethyl)piperazin-1-yl]-5-[(4-ethoxyphenyl)sulfonylamino]benzoic acid.

Molecular Properties

Compound Name2-[4-(2-cyanoethyl)piperazin-1-yl]-5-[(4-ethoxyphenyl)sulfonylamino]benzoic acid
PubChem CID46291694
Molecular FormulaC22H26N4O5S
Molecular Weight458.54 g/mol
Exact Mass458.16
IUPAC Name2-[4-(2-cyanoethyl)piperazin-1-yl]-5-[(4-ethoxyphenyl)sulfonylamino]benzoic acid
SMILESCCOc1ccc(S(=O)(=O)Nc2ccc(N3CCN(CCC#N)CC3)c(C(=O)O)c2)cc1
InChIInChI=1S/C22H26N4O5S/c1-2-31-18-5-7-19(8-6-18)32(29,30)24-17-4-9-21(20(16-17)22(27)28)26-14-12-25(13-15-26)11-3-10-23/h4-9,16,24H,2-3,11-15H2,1H3,(H,27,28)
InChIKeyKGBZDZDZDKRBTA-UHFFFAOYSA-N
XLogP2.62
TPSA122.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[4-(2-cyanoethyl)piperazin-1-yl]-5-[(4-ethoxyphenyl)sulfonylamino]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-(2-cyanoethyl)piperazin-1-yl]-5-[(3,4-dichlorophenyl)sulfonylamino]benzoic acid
CID 46291702
2-carboxy-4-[(4-ethoxyphenyl)sulfonylamino]phenolate
CID 54710151
5-[(4-propan-2-ylphenyl)sulfonylamino]-2-(4-propylpiperazin-1-yl)benzoic acid
CID 50766170
2-(4-benzylpiperidin-1-yl)-5-[(4-ethoxyphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146054962
5-[(4-ethoxyphenyl)sulfonylamino]-2-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid
CID 146055509
5-(benzenesulfonamido)-2-(4-methylpiperazin-1-yl)benzoic acid
CID 50766128
5-[(4-ethoxyphenyl)sulfonylamino]-N-(2-methoxyethyl)-2-piperazin-1-ylbenzamide
CID 46379661
5-[(4-methylphenyl)sulfonylamino]-2-pyrrolidin-1-ylbenzoic acid
CID 169370562
2-(4-ethylpiperazin-1-yl)-5-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)benzoic acid
CID 50766168
2-[4-(2-cyanoethyl)piperazin-1-yl]-6-[[4-(2-methylpropyl)phenyl]sulfonylamino]quinoline-4-carboxylic acid
CID 46298227
5-(benzenesulfonamido)-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]benzoic acid
CID 50766256
2-[4-(2-cyanoethyl)piperazin-1-yl]-5-(pentanoylamino)benzoic acid;2,2,2-trifluoroacetic acid
CID 146061023

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-cyanoethyl)piperazin-1-yl]-5-[(4-ethoxyphenyl)sulfonylamino]benzoic acid?
The IUPAC name of 2-[4-(2-cyanoethyl)piperazin-1-yl]-5-[(4-ethoxyphenyl)sulfonylamino]benzoic acid (CID 46291694) is 2-[4-(2-cyanoethyl)piperazin-1-yl]-5-[(4-ethoxyphenyl)sulfonylamino]benzoic acid.
What is the SMILES notation for 2-[4-(2-cyanoethyl)piperazin-1-yl]-5-[(4-ethoxyphenyl)sulfonylamino]benzoic acid?
The canonical SMILES for 2-[4-(2-cyanoethyl)piperazin-1-yl]-5-[(4-ethoxyphenyl)sulfonylamino]benzoic acid is CCOc1ccc(S(=O)(=O)Nc2ccc(N3CCN(CCC#N)CC3)c(C(=O)O)c2)cc1.
What is the InChIKey of 2-[4-(2-cyanoethyl)piperazin-1-yl]-5-[(4-ethoxyphenyl)sulfonylamino]benzoic acid?
The InChIKey is KGBZDZDZDKRBTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O5S/c1-2-31-18-5-7-19(8-6-18)32(29,30)24-17-4-9-21(20(16-17)22(27)28)26-14-12-25(13-15-26)11-3-10-23/h4-9,16,24H,2-3,11-15H2,1H3,(H,27,28).
What are the key properties of 2-[4-(2-cyanoethyl)piperazin-1-yl]-5-[(4-ethoxyphenyl)sulfonylamino]benzoic acid?
2-[4-(2-cyanoethyl)piperazin-1-yl]-5-[(4-ethoxyphenyl)sulfonylamino]benzoic acid has a molecular weight of 458.54 g/mol, XLogP of 2.62, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-cyanoethyl)piperazin-1-yl]-5-[(4-ethoxyphenyl)sulfonylamino]benzoic acid is sourced from PubChem (CID 46291694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).