2-[4-[2-(2-methoxyethylamino)-2-oxoethyl]piperazin-1-yl]-5-[(4-methylphenyl)sulfonylamino]benzoic acid

C23H30N4O6S — CID 50766217

IUPAC2-[4-[2-(2-methoxyethylamino)-2-oxoethyl]piperazin-1-yl]-5-[(4-methylphenyl)sulfonylamino]benzoic acid
SMILESCOCCNC(=O)CN1CCN(c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2C(=O)O)CC1
InChIInChI=1S/C23H30N4O6S/c1-17-3-6-19(7-4-17)34(31,32)25-18-5-8-21(20(15-18)23(29)30)27-12-10-26(11-13-27)16-22(28)24-9-14-33-2/h3-8,15,25H,9-14,16H2,1-2H3,(H,24,28)(H,29,30)
InChIKeyNXHMXYFIZFVLTC-UHFFFAOYSA-N
MW490.58 g/mol
LogP1.38
Rot. Bonds10

About 2-[4-[2-(2-methoxyethylamino)-2-oxoethyl]piperazin-1-yl]-5-[(4-methylphenyl)sulfonylamino]benzoic acid

2-[4-[2-(2-methoxyethylamino)-2-oxoethyl]piperazin-1-yl]-5-[(4-methylphenyl)sulfonylamino]benzoic acid (PubChem CID 50766217) has the molecular formula C23H30N4O6S and a molecular weight of 490.58 g/mol. Its IUPAC name is 2-[4-[2-(2-methoxyethylamino)-2-oxoethyl]piperazin-1-yl]-5-[(4-methylphenyl)sulfonylamino]benzoic acid.

Molecular Properties

Compound Name2-[4-[2-(2-methoxyethylamino)-2-oxoethyl]piperazin-1-yl]-5-[(4-methylphenyl)sulfonylamino]benzoic acid
PubChem CID50766217
Molecular FormulaC23H30N4O6S
Molecular Weight490.58 g/mol
Exact Mass490.19
IUPAC Name2-[4-[2-(2-methoxyethylamino)-2-oxoethyl]piperazin-1-yl]-5-[(4-methylphenyl)sulfonylamino]benzoic acid
SMILESCOCCNC(=O)CN1CCN(c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2C(=O)O)CC1
InChIInChI=1S/C23H30N4O6S/c1-17-3-6-19(7-4-17)34(31,32)25-18-5-8-21(20(15-18)23(29)30)27-12-10-26(11-13-27)16-22(28)24-9-14-33-2/h3-8,15,25H,9-14,16H2,1-2H3,(H,24,28)(H,29,30)
InChIKeyNXHMXYFIZFVLTC-UHFFFAOYSA-N
XLogP1.38
TPSA128.28 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.58
LogP ≤ 51.38
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

5-(benzenesulfonamido)-2-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazin-1-yl]benzoic acid
CID 50766193
5-[4-[2-(2-methoxyethylamino)-2-oxoethyl]piperazin-1-yl]-2-[(4-methylphenyl)sulfonylamino]benzoic acid
CID 50780906
5-(ethylsulfonylamino)-2-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazin-1-yl]benzoic acid
CID 50766198
5-[(4-methylphenyl)sulfonylamino]-2-pyrrolidin-1-ylbenzoic acid
CID 169370562
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
2-[4-(3-chlorophenyl)piperazin-1-yl]-5-[(4-methylphenyl)sulfonylamino]benzoic acid
CID 50766095
5-[(4-methylphenyl)sulfonylamino]-2-[(3S)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid
CID 92887972
5-[(4-ethoxyphenyl)sulfonylamino]-N-(2-methoxyethyl)-2-piperazin-1-ylbenzamide
CID 46379661
5-[(5-fluoro-2-methylphenyl)sulfonylamino]-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]benzoic acid
CID 50766248
3-(benzenesulfonamido)-4-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid
CID 146054236
5-[(4-bromophenyl)sulfonylamino]-N-(2-methoxyethyl)-2-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
CID 146062449

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(2-methoxyethylamino)-2-oxoethyl]piperazin-1-yl]-5-[(4-methylphenyl)sulfonylamino]benzoic acid?
The IUPAC name of 2-[4-[2-(2-methoxyethylamino)-2-oxoethyl]piperazin-1-yl]-5-[(4-methylphenyl)sulfonylamino]benzoic acid (CID 50766217) is 2-[4-[2-(2-methoxyethylamino)-2-oxoethyl]piperazin-1-yl]-5-[(4-methylphenyl)sulfonylamino]benzoic acid.
What is the SMILES notation for 2-[4-[2-(2-methoxyethylamino)-2-oxoethyl]piperazin-1-yl]-5-[(4-methylphenyl)sulfonylamino]benzoic acid?
The canonical SMILES for 2-[4-[2-(2-methoxyethylamino)-2-oxoethyl]piperazin-1-yl]-5-[(4-methylphenyl)sulfonylamino]benzoic acid is COCCNC(=O)CN1CCN(c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2C(=O)O)CC1.
What is the InChIKey of 2-[4-[2-(2-methoxyethylamino)-2-oxoethyl]piperazin-1-yl]-5-[(4-methylphenyl)sulfonylamino]benzoic acid?
The InChIKey is NXHMXYFIZFVLTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O6S/c1-17-3-6-19(7-4-17)34(31,32)25-18-5-8-21(20(15-18)23(29)30)27-12-10-26(11-13-27)16-22(28)24-9-14-33-2/h3-8,15,25H,9-14,16H2,1-2H3,(H,24,28)(H,29,30).
What are the key properties of 2-[4-[2-(2-methoxyethylamino)-2-oxoethyl]piperazin-1-yl]-5-[(4-methylphenyl)sulfonylamino]benzoic acid?
2-[4-[2-(2-methoxyethylamino)-2-oxoethyl]piperazin-1-yl]-5-[(4-methylphenyl)sulfonylamino]benzoic acid has a molecular weight of 490.58 g/mol, XLogP of 1.38, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(2-methoxyethylamino)-2-oxoethyl]piperazin-1-yl]-5-[(4-methylphenyl)sulfonylamino]benzoic acid is sourced from PubChem (CID 50766217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).