5-(benzenesulfonamido)-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]benzoic acid

C23H28N4O5S — CID 50766256

IUPAC5-(benzenesulfonamido)-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]benzoic acid
SMILESO=C(O)c1cc(NS(=O)(=O)c2ccccc2)ccc1N1CCN(CC(=O)N2CCCC2)CC1
InChIInChI=1S/C23H28N4O5S/c28-22(27-10-4-5-11-27)17-25-12-14-26(15-13-25)21-9-8-18(16-20(21)23(29)30)24-33(31,32)19-6-2-1-3-7-19/h1-3,6-9,16,24H,4-5,10-15,17H2,(H,29,30)
InChIKeyUZBJLYUHXMVECO-UHFFFAOYSA-N
MW472.57 g/mol
LogP1.93
Rot. Bonds7

About 5-(benzenesulfonamido)-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]benzoic acid

5-(benzenesulfonamido)-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]benzoic acid (PubChem CID 50766256) has the molecular formula C23H28N4O5S and a molecular weight of 472.57 g/mol. Its IUPAC name is 5-(benzenesulfonamido)-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]benzoic acid.

Molecular Properties

Compound Name5-(benzenesulfonamido)-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]benzoic acid
PubChem CID50766256
Molecular FormulaC23H28N4O5S
Molecular Weight472.57 g/mol
Exact Mass472.18
IUPAC Name5-(benzenesulfonamido)-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]benzoic acid
SMILESO=C(O)c1cc(NS(=O)(=O)c2ccccc2)ccc1N1CCN(CC(=O)N2CCCC2)CC1
InChIInChI=1S/C23H28N4O5S/c28-22(27-10-4-5-11-27)17-25-12-14-26(15-13-25)21-9-8-18(16-20(21)23(29)30)24-33(31,32)19-6-2-1-3-7-19/h1-3,6-9,16,24H,4-5,10-15,17H2,(H,29,30)
InChIKeyUZBJLYUHXMVECO-UHFFFAOYSA-N
XLogP1.93
TPSA110.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.57
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-(benzenesulfonamido)-2-(4-methylpiperazin-1-yl)benzoic acid
CID 50766128
5-(benzenesulfonamido)-2-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazin-1-yl]benzoic acid
CID 50766193
5-[(2-fluorobenzoyl)amino]-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]benzoic acid
CID 46363227
5-[(4-methylphenyl)sulfonylamino]-2-pyrrolidin-1-ylbenzoic acid
CID 169370562
2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-5-[(3-fluorophenyl)sulfonylamino]benzoic acid
CID 50766373
2-[4-[2-(2-methoxyethylamino)-2-oxoethyl]piperazin-1-yl]-5-[(4-methylphenyl)sulfonylamino]benzoic acid
CID 50766217
5-[(4-propan-2-ylphenyl)sulfonylamino]-2-(4-propylpiperazin-1-yl)benzoic acid
CID 50766170
5-benzamido-2-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]benzoic acid
CID 46363252
2-(4-ethylpiperazin-1-yl)-5-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)benzoic acid
CID 50766168
N-[4-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-3-(piperidine-1-carbonyl)phenyl]benzenesulfonamide
CID 42679043
2-(azepan-1-yl)-5-[(4-fluorophenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146055154
2-[4-[2-(butylamino)-2-oxoethyl]piperazin-1-yl]-5-[(2-methylphenyl)sulfonylamino]benzoic acid
CID 50766196

Frequently Asked Questions

What is the IUPAC name of 5-(benzenesulfonamido)-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]benzoic acid?
The IUPAC name of 5-(benzenesulfonamido)-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]benzoic acid (CID 50766256) is 5-(benzenesulfonamido)-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]benzoic acid.
What is the SMILES notation for 5-(benzenesulfonamido)-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]benzoic acid?
The canonical SMILES for 5-(benzenesulfonamido)-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]benzoic acid is O=C(O)c1cc(NS(=O)(=O)c2ccccc2)ccc1N1CCN(CC(=O)N2CCCC2)CC1.
What is the InChIKey of 5-(benzenesulfonamido)-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]benzoic acid?
The InChIKey is UZBJLYUHXMVECO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O5S/c28-22(27-10-4-5-11-27)17-25-12-14-26(15-13-25)21-9-8-18(16-20(21)23(29)30)24-33(31,32)19-6-2-1-3-7-19/h1-3,6-9,16,24H,4-5,10-15,17H2,(H,29,30).
What are the key properties of 5-(benzenesulfonamido)-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]benzoic acid?
5-(benzenesulfonamido)-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]benzoic acid has a molecular weight of 472.57 g/mol, XLogP of 1.93, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzenesulfonamido)-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]benzoic acid is sourced from PubChem (CID 50766256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).