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

C24H32N4O5S — CID 46325222

IUPAC2-[(2-ethylphenyl)sulfonylamino]-5-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]benzoic acid
SMILESCCc1ccccc1S(=O)(=O)Nc1ccc(N2CCN(CC(=O)NC(C)C)CC2)cc1C(=O)O
InChIInChI=1S/C24H32N4O5S/c1-4-18-7-5-6-8-22(18)34(32,33)26-21-10-9-19(15-20(21)24(30)31)28-13-11-27(12-14-28)16-23(29)25-17(2)3/h5-10,15,17,26H,4,11-14,16H2,1-3H3,(H,25,29)(H,30,31)
InChIKeyZBNSSSUWSFIFIJ-UHFFFAOYSA-N
MW488.61 g/mol
LogP2.39
Rot. Bonds9

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

2-[(2-ethylphenyl)sulfonylamino]-5-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]benzoic acid (PubChem CID 46325222) has the molecular formula C24H32N4O5S and a molecular weight of 488.61 g/mol. Its IUPAC name is 2-[(2-ethylphenyl)sulfonylamino]-5-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]benzoic acid.

Molecular Properties

Compound Name2-[(2-ethylphenyl)sulfonylamino]-5-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]benzoic acid
PubChem CID46325222
Molecular FormulaC24H32N4O5S
Molecular Weight488.61 g/mol
Exact Mass488.21
IUPAC Name2-[(2-ethylphenyl)sulfonylamino]-5-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]benzoic acid
SMILESCCc1ccccc1S(=O)(=O)Nc1ccc(N2CCN(CC(=O)NC(C)C)CC2)cc1C(=O)O
InChIInChI=1S/C24H32N4O5S/c1-4-18-7-5-6-8-22(18)34(32,33)26-21-10-9-19(15-20(21)24(30)31)28-13-11-27(12-14-28)16-23(29)25-17(2)3/h5-10,15,17,26H,4,11-14,16H2,1-3H3,(H,25,29)(H,30,31)
InChIKeyZBNSSSUWSFIFIJ-UHFFFAOYSA-N
XLogP2.39
TPSA119.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.61
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Related Compounds

2-[(2-ethylphenyl)sulfonylamino]-5-(4-phenylpiperazin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid
CID 146057857
2-(2,2-dimethylpropanoylamino)-5-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]benzoic acid
CID 50782266
2-(methanesulfonamido)-5-[4-[2-(2-methylpropylamino)-2-oxoethyl]piperazin-1-yl]benzoic acid
CID 50780998
5-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-2-[(4-methylphenyl)sulfonylamino]benzoic acid
CID 46325158
5-[4-[2-(2-methoxyethylamino)-2-oxoethyl]piperazin-1-yl]-2-[(4-methylphenyl)sulfonylamino]benzoic acid
CID 50780906
2-[(4-chlorophenyl)sulfonylamino]-5-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]benzoic acid
CID 50781011
5-(4-benzylpiperidin-1-yl)-2-[(2-methylphenyl)sulfonylamino]benzoic acid
CID 46325359
5-(4-ethylpiperazin-1-yl)-2-[[4-(2-methylpropyl)phenyl]sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146057807
2-[[4-(2-methylpropyl)phenyl]sulfonylamino]-5-pyrrolidin-1-ylbenzoic acid
CID 46325343
2-[4-(4-fluorophenyl)piperazin-1-yl]-N-propan-2-ylacetamide
CID 1439429
2-(benzenesulfonamido)-5-morpholin-4-ylbenzoic acid
CID 45302820
5-(4-benzylpiperidin-1-yl)-2-[(4-propan-2-ylphenyl)sulfonylamino]benzoic acid
CID 46325331

Frequently Asked Questions

What is the IUPAC name of 2-[(2-ethylphenyl)sulfonylamino]-5-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]benzoic acid?
The IUPAC name of 2-[(2-ethylphenyl)sulfonylamino]-5-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]benzoic acid (CID 46325222) is 2-[(2-ethylphenyl)sulfonylamino]-5-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]benzoic acid.
What is the SMILES notation for 2-[(2-ethylphenyl)sulfonylamino]-5-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]benzoic acid?
The canonical SMILES for 2-[(2-ethylphenyl)sulfonylamino]-5-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]benzoic acid is CCc1ccccc1S(=O)(=O)Nc1ccc(N2CCN(CC(=O)NC(C)C)CC2)cc1C(=O)O.
What is the InChIKey of 2-[(2-ethylphenyl)sulfonylamino]-5-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]benzoic acid?
The InChIKey is ZBNSSSUWSFIFIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O5S/c1-4-18-7-5-6-8-22(18)34(32,33)26-21-10-9-19(15-20(21)24(30)31)28-13-11-27(12-14-28)16-23(29)25-17(2)3/h5-10,15,17,26H,4,11-14,16H2,1-3H3,(H,25,29)(H,30,31).
What are the key properties of 2-[(2-ethylphenyl)sulfonylamino]-5-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]benzoic acid?
2-[(2-ethylphenyl)sulfonylamino]-5-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]benzoic acid has a molecular weight of 488.61 g/mol, XLogP of 2.39, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-ethylphenyl)sulfonylamino]-5-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]benzoic acid is sourced from PubChem (CID 46325222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).