5-(ethylsulfonylamino)-2-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazin-1-yl]benzoic acid

C19H30N4O6S — CID 50766198

IUPAC5-(ethylsulfonylamino)-2-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazin-1-yl]benzoic acid
SMILESCCS(=O)(=O)Nc1ccc(N2CCN(CC(=O)NCCCOC)CC2)c(C(=O)O)c1
InChIInChI=1S/C19H30N4O6S/c1-3-30(27,28)21-15-5-6-17(16(13-15)19(25)26)23-10-8-22(9-11-23)14-18(24)20-7-4-12-29-2/h5-6,13,21H,3-4,7-12,14H2,1-2H3,(H,20,24)(H,25,26)
InChIKeyHWROOYDUJABEFQ-UHFFFAOYSA-N
MW442.54 g/mol
LogP0.42
Rot. Bonds11

About 5-(ethylsulfonylamino)-2-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazin-1-yl]benzoic acid

5-(ethylsulfonylamino)-2-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazin-1-yl]benzoic acid (PubChem CID 50766198) has the molecular formula C19H30N4O6S and a molecular weight of 442.54 g/mol. Its IUPAC name is 5-(ethylsulfonylamino)-2-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazin-1-yl]benzoic acid.

Molecular Properties

Compound Name5-(ethylsulfonylamino)-2-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazin-1-yl]benzoic acid
PubChem CID50766198
Molecular FormulaC19H30N4O6S
Molecular Weight442.54 g/mol
Exact Mass442.19
IUPAC Name5-(ethylsulfonylamino)-2-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazin-1-yl]benzoic acid
SMILESCCS(=O)(=O)Nc1ccc(N2CCN(CC(=O)NCCCOC)CC2)c(C(=O)O)c1
InChIInChI=1S/C19H30N4O6S/c1-3-30(27,28)21-15-5-6-17(16(13-15)19(25)26)23-10-8-22(9-11-23)14-18(24)20-7-4-12-29-2/h5-6,13,21H,3-4,7-12,14H2,1-2H3,(H,20,24)(H,25,26)
InChIKeyHWROOYDUJABEFQ-UHFFFAOYSA-N
XLogP0.42
TPSA128.28 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 50.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-(ethylsulfonylamino)-2-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazin-1-yl]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

5-(benzenesulfonamido)-2-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazin-1-yl]benzoic acid
CID 50766193
2-[4-[2-(2-methoxyethylamino)-2-oxoethyl]piperazin-1-yl]-5-[(4-methylphenyl)sulfonylamino]benzoic acid
CID 50766217
5-(ethylsulfonylamino)-2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]benzoic acid
CID 50766240
2-[4-[2-(butylamino)-2-oxoethyl]piperazin-1-yl]-5-[(2-methylphenyl)sulfonylamino]benzoic acid
CID 50766196
5-(ethylsulfonylamino)-2-(4-phenylpiperazin-1-yl)benzoic acid
CID 50766285
2-[4-[2-oxo-2-(propylamino)ethyl]piperazin-1-yl]-5-(propanoylamino)benzoic acid
CID 46363177
3-(benzenesulfonamido)-4-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid
CID 146054236
2-acetamido-5-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazin-1-yl]benzoic acid
CID 50782268
3-benzamido-4-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazin-1-yl]benzoic acid
CID 46285353
2-[4-[(E)-3-[4-(methanesulfonamido)phenyl]prop-2-enoyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide
CID 55546303
2-(4-benzylpiperazin-1-yl)-5-(heptanoylamino)-N-(3-methoxypropyl)benzamide
CID 42659894
N-(3-methoxypropyl)-2-[4-[2-oxo-2-(phenylcarbamoylamino)ethyl]piperazin-1-yl]acetamide
CID 24507369

Frequently Asked Questions

What is the IUPAC name of 5-(ethylsulfonylamino)-2-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazin-1-yl]benzoic acid?
The IUPAC name of 5-(ethylsulfonylamino)-2-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazin-1-yl]benzoic acid (CID 50766198) is 5-(ethylsulfonylamino)-2-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazin-1-yl]benzoic acid.
What is the SMILES notation for 5-(ethylsulfonylamino)-2-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazin-1-yl]benzoic acid?
The canonical SMILES for 5-(ethylsulfonylamino)-2-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazin-1-yl]benzoic acid is CCS(=O)(=O)Nc1ccc(N2CCN(CC(=O)NCCCOC)CC2)c(C(=O)O)c1.
What is the InChIKey of 5-(ethylsulfonylamino)-2-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazin-1-yl]benzoic acid?
The InChIKey is HWROOYDUJABEFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O6S/c1-3-30(27,28)21-15-5-6-17(16(13-15)19(25)26)23-10-8-22(9-11-23)14-18(24)20-7-4-12-29-2/h5-6,13,21H,3-4,7-12,14H2,1-2H3,(H,20,24)(H,25,26).
What are the key properties of 5-(ethylsulfonylamino)-2-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazin-1-yl]benzoic acid?
5-(ethylsulfonylamino)-2-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazin-1-yl]benzoic acid has a molecular weight of 442.54 g/mol, XLogP of 0.42, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(ethylsulfonylamino)-2-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazin-1-yl]benzoic acid is sourced from PubChem (CID 50766198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).