3-[(3-methylphenyl)sulfonylamino]-4-[4-[2-oxo-2-(propylamino)ethyl]piperazin-1-yl]benzoic acid

C23H30N4O5S — CID 50766503

IUPAC3-[(3-methylphenyl)sulfonylamino]-4-[4-[2-oxo-2-(propylamino)ethyl]piperazin-1-yl]benzoic acid
SMILESCCCNC(=O)CN1CCN(c2ccc(C(=O)O)cc2NS(=O)(=O)c2cccc(C)c2)CC1
InChIInChI=1S/C23H30N4O5S/c1-3-9-24-22(28)16-26-10-12-27(13-11-26)21-8-7-18(23(29)30)15-20(21)25-33(31,32)19-6-4-5-17(2)14-19/h4-8,14-15,25H,3,9-13,16H2,1-2H3,(H,24,28)(H,29,30)
InChIKeyZZICQBKAOGLMAI-UHFFFAOYSA-N
MW474.58 g/mol
LogP2.14
Rot. Bonds9

About 3-[(3-methylphenyl)sulfonylamino]-4-[4-[2-oxo-2-(propylamino)ethyl]piperazin-1-yl]benzoic acid

3-[(3-methylphenyl)sulfonylamino]-4-[4-[2-oxo-2-(propylamino)ethyl]piperazin-1-yl]benzoic acid (PubChem CID 50766503) has the molecular formula C23H30N4O5S and a molecular weight of 474.58 g/mol. Its IUPAC name is 3-[(3-methylphenyl)sulfonylamino]-4-[4-[2-oxo-2-(propylamino)ethyl]piperazin-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[(3-methylphenyl)sulfonylamino]-4-[4-[2-oxo-2-(propylamino)ethyl]piperazin-1-yl]benzoic acid
PubChem CID50766503
Molecular FormulaC23H30N4O5S
Molecular Weight474.58 g/mol
Exact Mass474.19
IUPAC Name3-[(3-methylphenyl)sulfonylamino]-4-[4-[2-oxo-2-(propylamino)ethyl]piperazin-1-yl]benzoic acid
SMILESCCCNC(=O)CN1CCN(c2ccc(C(=O)O)cc2NS(=O)(=O)c2cccc(C)c2)CC1
InChIInChI=1S/C23H30N4O5S/c1-3-9-24-22(28)16-26-10-12-27(13-11-26)21-8-7-18(23(29)30)15-20(21)25-33(31,32)19-6-4-5-17(2)14-19/h4-8,14-15,25H,3,9-13,16H2,1-2H3,(H,24,28)(H,29,30)
InChIKeyZZICQBKAOGLMAI-UHFFFAOYSA-N
XLogP2.14
TPSA119.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.58
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-[(3-methylphenyl)sulfonylamino]-4-[4-[2-oxo-2-(propylamino)ethyl]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

3-[(4-methylbenzoyl)amino]-4-[4-[2-oxo-2-(propylamino)ethyl]piperazin-1-yl]benzoic acid
CID 46285225
3-acetamido-4-[4-[2-oxo-2-(propylamino)ethyl]piperazin-1-yl]benzoic acid
CID 20930248
4-[4-[2-oxo-2-(propylamino)ethyl]piperazin-1-yl]-3-(propanoylamino)benzoic acid
CID 20930232
3-(benzenesulfonamido)-4-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid
CID 146054236
3-[(2,5-difluorophenyl)sulfonylamino]-4-[4-[2-oxo-2-(propylamino)ethyl]piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid
CID 146054234
3-[(2,5-dimethylphenyl)sulfonylamino]-4-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]benzoic acid
CID 50766496
3-[(3-methylphenyl)sulfonylamino]-4-(4-pyridin-2-ylpiperazin-1-yl)benzoic acid
CID 46291899
3-[(4-methylphenyl)sulfonylamino]-4-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid
CID 146054200
4-[4-[2-(butylamino)-2-oxoethyl]piperazin-1-yl]-3-(methanesulfonamido)benzoic acid;2,2,2-trifluoroacetic acid
CID 146054218
4-[4-(2-chlorophenyl)piperazin-1-yl]-3-[(3-methylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146054006
3-[(3-methylphenyl)sulfonylamino]-4-morpholin-4-ylbenzoic acid;2,2,2-trifluoroacetic acid
CID 146074114
4-[(3S)-3-ethoxycarbonylpiperidin-1-yl]-3-[(3-methylphenyl)sulfonylamino]benzoic acid
CID 92888041

Frequently Asked Questions

What is the IUPAC name of 3-[(3-methylphenyl)sulfonylamino]-4-[4-[2-oxo-2-(propylamino)ethyl]piperazin-1-yl]benzoic acid?
The IUPAC name of 3-[(3-methylphenyl)sulfonylamino]-4-[4-[2-oxo-2-(propylamino)ethyl]piperazin-1-yl]benzoic acid (CID 50766503) is 3-[(3-methylphenyl)sulfonylamino]-4-[4-[2-oxo-2-(propylamino)ethyl]piperazin-1-yl]benzoic acid.
What is the SMILES notation for 3-[(3-methylphenyl)sulfonylamino]-4-[4-[2-oxo-2-(propylamino)ethyl]piperazin-1-yl]benzoic acid?
The canonical SMILES for 3-[(3-methylphenyl)sulfonylamino]-4-[4-[2-oxo-2-(propylamino)ethyl]piperazin-1-yl]benzoic acid is CCCNC(=O)CN1CCN(c2ccc(C(=O)O)cc2NS(=O)(=O)c2cccc(C)c2)CC1.
What is the InChIKey of 3-[(3-methylphenyl)sulfonylamino]-4-[4-[2-oxo-2-(propylamino)ethyl]piperazin-1-yl]benzoic acid?
The InChIKey is ZZICQBKAOGLMAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O5S/c1-3-9-24-22(28)16-26-10-12-27(13-11-26)21-8-7-18(23(29)30)15-20(21)25-33(31,32)19-6-4-5-17(2)14-19/h4-8,14-15,25H,3,9-13,16H2,1-2H3,(H,24,28)(H,29,30).
What are the key properties of 3-[(3-methylphenyl)sulfonylamino]-4-[4-[2-oxo-2-(propylamino)ethyl]piperazin-1-yl]benzoic acid?
3-[(3-methylphenyl)sulfonylamino]-4-[4-[2-oxo-2-(propylamino)ethyl]piperazin-1-yl]benzoic acid has a molecular weight of 474.58 g/mol, XLogP of 2.14, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methylphenyl)sulfonylamino]-4-[4-[2-oxo-2-(propylamino)ethyl]piperazin-1-yl]benzoic acid is sourced from PubChem (CID 50766503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).