3-[(2,5-dimethylphenyl)sulfonylamino]-4-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]benzoic acid

C24H32N4O5S — CID 50766496

IUPAC3-[(2,5-dimethylphenyl)sulfonylamino]-4-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]benzoic acid
SMILESCc1ccc(C)c(S(=O)(=O)Nc2cc(C(=O)O)ccc2N2CCN(CC(=O)NC(C)C)CC2)c1
InChIInChI=1S/C24H32N4O5S/c1-16(2)25-23(29)15-27-9-11-28(12-10-27)21-8-7-19(24(30)31)14-20(21)26-34(32,33)22-13-17(3)5-6-18(22)4/h5-8,13-14,16,26H,9-12,15H2,1-4H3,(H,25,29)(H,30,31)
InChIKeyVMVRJHFBTNADSZ-UHFFFAOYSA-N
MW488.61 g/mol
LogP2.45
Rot. Bonds8

About 3-[(2,5-dimethylphenyl)sulfonylamino]-4-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]benzoic acid

3-[(2,5-dimethylphenyl)sulfonylamino]-4-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]benzoic acid (PubChem CID 50766496) has the molecular formula C24H32N4O5S and a molecular weight of 488.61 g/mol. Its IUPAC name is 3-[(2,5-dimethylphenyl)sulfonylamino]-4-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[(2,5-dimethylphenyl)sulfonylamino]-4-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]benzoic acid
PubChem CID50766496
Molecular FormulaC24H32N4O5S
Molecular Weight488.61 g/mol
Exact Mass488.21
IUPAC Name3-[(2,5-dimethylphenyl)sulfonylamino]-4-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]benzoic acid
SMILESCc1ccc(C)c(S(=O)(=O)Nc2cc(C(=O)O)ccc2N2CCN(CC(=O)NC(C)C)CC2)c1
InChIInChI=1S/C24H32N4O5S/c1-16(2)25-23(29)15-27-9-11-28(12-10-27)21-8-7-19(24(30)31)14-20(21)26-34(32,33)22-13-17(3)5-6-18(22)4/h5-8,13-14,16,26H,9-12,15H2,1-4H3,(H,25,29)(H,30,31)
InChIKeyVMVRJHFBTNADSZ-UHFFFAOYSA-N
XLogP2.45
TPSA119.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.61
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-[(2,5-dimethylphenyl)sulfonylamino]-4-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]benzoic acid with MolForge

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Related Compounds

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
3-[(4-fluorophenyl)sulfonylamino]-4-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid
CID 146054188
3-[(2,5-dimethylphenyl)sulfonylamino]-4-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]benzoic acid
CID 50767190
3-[(3-methylphenyl)sulfonylamino]-4-[4-[2-oxo-2-(propylamino)ethyl]piperazin-1-yl]benzoic acid
CID 50766503
3-[(2,5-dimethylphenyl)sulfonylamino]-4-[4-(4-fluorophenyl)piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid
CID 146054110
5-[(5-fluoro-2-methylphenyl)sulfonylamino]-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]benzoic acid
CID 50766248
N-[(2R)-butan-2-yl]-3-[(2,5-dimethylphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide
CID 92872261
3-[(2,4-dimethylphenyl)sulfonylamino]-4-(4-methylpiperazin-1-yl)benzoic acid
CID 46291737
2-[4-[4-[(2,4-dimethylphenyl)sulfamoyl]-2-nitrophenyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 55370441
3-[(2,5-dimethylphenyl)sulfonylamino]-4-(4-pyridin-2-ylpiperazin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid
CID 146054093
3-[(2,4-dimethylphenyl)sulfonylamino]-4-[4-(4-fluorophenyl)piperazin-1-yl]benzoic acid
CID 46291907
3-[(2,4-dimethylphenyl)sulfonylamino]-4-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid
CID 146054269

Frequently Asked Questions

What is the IUPAC name of 3-[(2,5-dimethylphenyl)sulfonylamino]-4-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]benzoic acid?
The IUPAC name of 3-[(2,5-dimethylphenyl)sulfonylamino]-4-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]benzoic acid (CID 50766496) is 3-[(2,5-dimethylphenyl)sulfonylamino]-4-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]benzoic acid.
What is the SMILES notation for 3-[(2,5-dimethylphenyl)sulfonylamino]-4-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]benzoic acid?
The canonical SMILES for 3-[(2,5-dimethylphenyl)sulfonylamino]-4-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]benzoic acid is Cc1ccc(C)c(S(=O)(=O)Nc2cc(C(=O)O)ccc2N2CCN(CC(=O)NC(C)C)CC2)c1.
What is the InChIKey of 3-[(2,5-dimethylphenyl)sulfonylamino]-4-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]benzoic acid?
The InChIKey is VMVRJHFBTNADSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O5S/c1-16(2)25-23(29)15-27-9-11-28(12-10-27)21-8-7-19(24(30)31)14-20(21)26-34(32,33)22-13-17(3)5-6-18(22)4/h5-8,13-14,16,26H,9-12,15H2,1-4H3,(H,25,29)(H,30,31).
What are the key properties of 3-[(2,5-dimethylphenyl)sulfonylamino]-4-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]benzoic acid?
3-[(2,5-dimethylphenyl)sulfonylamino]-4-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]benzoic acid has a molecular weight of 488.61 g/mol, XLogP of 2.45, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,5-dimethylphenyl)sulfonylamino]-4-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]benzoic acid is sourced from PubChem (CID 50766496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).