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

C23H30N4O6S — CID 50766193

IUPAC5-(benzenesulfonamido)-2-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazin-1-yl]benzoic acid
SMILESCOCCCNC(=O)CN1CCN(c2ccc(NS(=O)(=O)c3ccccc3)cc2C(=O)O)CC1
InChIInChI=1S/C23H30N4O6S/c1-33-15-5-10-24-22(28)17-26-11-13-27(14-12-26)21-9-8-18(16-20(21)23(29)30)25-34(31,32)19-6-3-2-4-7-19/h2-4,6-9,16,25H,5,10-15,17H2,1H3,(H,24,28)(H,29,30)
InChIKeyFNNILCBQJKKOSE-UHFFFAOYSA-N
MW490.58 g/mol
LogP1.46
Rot. Bonds11

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

5-(benzenesulfonamido)-2-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazin-1-yl]benzoic acid (PubChem CID 50766193) has the molecular formula C23H30N4O6S and a molecular weight of 490.58 g/mol. Its IUPAC name is 5-(benzenesulfonamido)-2-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazin-1-yl]benzoic acid.

Molecular Properties

Compound Name5-(benzenesulfonamido)-2-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazin-1-yl]benzoic acid
PubChem CID50766193
Molecular FormulaC23H30N4O6S
Molecular Weight490.58 g/mol
Exact Mass490.19
IUPAC Name5-(benzenesulfonamido)-2-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazin-1-yl]benzoic acid
SMILESCOCCCNC(=O)CN1CCN(c2ccc(NS(=O)(=O)c3ccccc3)cc2C(=O)O)CC1
InChIInChI=1S/C23H30N4O6S/c1-33-15-5-10-24-22(28)17-26-11-13-27(14-12-26)21-9-8-18(16-20(21)23(29)30)25-34(31,32)19-6-3-2-4-7-19/h2-4,6-9,16,25H,5,10-15,17H2,1H3,(H,24,28)(H,29,30)
InChIKeyFNNILCBQJKKOSE-UHFFFAOYSA-N
XLogP1.46
TPSA128.28 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.58
LogP ≤ 51.46
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'}

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Related Compounds

2-[4-[2-(2-methoxyethylamino)-2-oxoethyl]piperazin-1-yl]-5-[(4-methylphenyl)sulfonylamino]benzoic acid
CID 50766217
5-(ethylsulfonylamino)-2-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazin-1-yl]benzoic acid
CID 50766198
3-(benzenesulfonamido)-4-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid
CID 146054236
2-[4-[2-(butylamino)-2-oxoethyl]piperazin-1-yl]-5-[(2-methylphenyl)sulfonylamino]benzoic acid
CID 50766196
5-(benzenesulfonamido)-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]benzoic acid
CID 50766256
5-(benzenesulfonamido)-2-(4-methylpiperazin-1-yl)benzoic acid
CID 50766128
3-benzamido-4-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazin-1-yl]benzoic acid
CID 46285353
5-[4-[2-(2-methoxyethylamino)-2-oxoethyl]piperazin-1-yl]-2-[(4-methylphenyl)sulfonylamino]benzoic acid
CID 50780906
5-[(4-methylphenyl)sulfonylamino]-2-pyrrolidin-1-ylbenzoic acid
CID 169370562
1-[4-(benzenesulfonamido)phenyl]-N-(3-methoxypropyl)cyclobutane-1-carboxamide
CID 50827004
2-[4-[2-oxo-2-(propylamino)ethyl]piperazin-1-yl]-5-(propanoylamino)benzoic acid
CID 46363177
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-(benzenesulfonamido)-2-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazin-1-yl]benzoic acid?
The IUPAC name of 5-(benzenesulfonamido)-2-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazin-1-yl]benzoic acid (CID 50766193) is 5-(benzenesulfonamido)-2-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazin-1-yl]benzoic acid.
What is the SMILES notation for 5-(benzenesulfonamido)-2-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazin-1-yl]benzoic acid?
The canonical SMILES for 5-(benzenesulfonamido)-2-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazin-1-yl]benzoic acid is COCCCNC(=O)CN1CCN(c2ccc(NS(=O)(=O)c3ccccc3)cc2C(=O)O)CC1.
What is the InChIKey of 5-(benzenesulfonamido)-2-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazin-1-yl]benzoic acid?
The InChIKey is FNNILCBQJKKOSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O6S/c1-33-15-5-10-24-22(28)17-26-11-13-27(14-12-26)21-9-8-18(16-20(21)23(29)30)25-34(31,32)19-6-3-2-4-7-19/h2-4,6-9,16,25H,5,10-15,17H2,1H3,(H,24,28)(H,29,30).
What are the key properties of 5-(benzenesulfonamido)-2-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazin-1-yl]benzoic acid?
5-(benzenesulfonamido)-2-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazin-1-yl]benzoic acid has a molecular weight of 490.58 g/mol, XLogP of 1.46, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzenesulfonamido)-2-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazin-1-yl]benzoic acid is sourced from PubChem (CID 50766193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).