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

C23H30N4O6S — CID 50780906

IUPAC5-[4-[2-(2-methoxyethylamino)-2-oxoethyl]piperazin-1-yl]-2-[(4-methylphenyl)sulfonylamino]benzoic acid
SMILESCOCCNC(=O)CN1CCN(c2ccc(NS(=O)(=O)c3ccc(C)cc3)c(C(=O)O)c2)CC1
InChIInChI=1S/C23H30N4O6S/c1-17-3-6-19(7-4-17)34(31,32)25-21-8-5-18(15-20(21)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)
InChIKeyCDCPIGNGHFBZIN-UHFFFAOYSA-N
MW490.58 g/mol
LogP1.38
Rot. Bonds10

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

5-[4-[2-(2-methoxyethylamino)-2-oxoethyl]piperazin-1-yl]-2-[(4-methylphenyl)sulfonylamino]benzoic acid (PubChem CID 50780906) has the molecular formula C23H30N4O6S and a molecular weight of 490.58 g/mol. Its IUPAC name is 5-[4-[2-(2-methoxyethylamino)-2-oxoethyl]piperazin-1-yl]-2-[(4-methylphenyl)sulfonylamino]benzoic acid.

Molecular Properties

Compound Name5-[4-[2-(2-methoxyethylamino)-2-oxoethyl]piperazin-1-yl]-2-[(4-methylphenyl)sulfonylamino]benzoic acid
PubChem CID50780906
Molecular FormulaC23H30N4O6S
Molecular Weight490.58 g/mol
Exact Mass490.19
IUPAC Name5-[4-[2-(2-methoxyethylamino)-2-oxoethyl]piperazin-1-yl]-2-[(4-methylphenyl)sulfonylamino]benzoic acid
SMILESCOCCNC(=O)CN1CCN(c2ccc(NS(=O)(=O)c3ccc(C)cc3)c(C(=O)O)c2)CC1
InChIInChI=1S/C23H30N4O6S/c1-17-3-6-19(7-4-17)34(31,32)25-21-8-5-18(15-20(21)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)
InChIKeyCDCPIGNGHFBZIN-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': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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

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Related Compounds

2-[4-[2-(2-methoxyethylamino)-2-oxoethyl]piperazin-1-yl]-5-[(4-methylphenyl)sulfonylamino]benzoic acid
CID 50766217
2-acetamido-5-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazin-1-yl]benzoic acid
CID 50782268
5-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-2-[(4-methylphenyl)sulfonylamino]benzoic acid
CID 46325158
2-(methanesulfonamido)-5-[4-[2-(2-methylpropylamino)-2-oxoethyl]piperazin-1-yl]benzoic acid
CID 50780998
2-[(4-chlorophenyl)sulfonylamino]-5-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]benzoic acid
CID 50781011
2-[(4-chlorobenzoyl)amino]-5-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazin-1-yl]benzoic acid
CID 50781865
2-[4-(4-aminophenyl)piperazin-1-yl]-N-(2-methoxyethyl)acetamide
CID 28507598
2-[4-(4-chlorophenyl)piperazin-1-yl]-N-(2-methoxyethyl)acetamide
CID 46056186
2-[(3,4-dimethylphenyl)sulfonylamino]-5-(4-methylpiperazin-1-yl)benzoic acid
CID 50780938
2-[4-(4-acetylphenyl)piperazin-1-yl]-N-(2-methoxyethyl)acetamide
CID 2682322
5-(benzenesulfonamido)-2-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazin-1-yl]benzoic acid
CID 50766193
2-[(2-ethylphenyl)sulfonylamino]-5-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]benzoic acid
CID 46325222

Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-(2-methoxyethylamino)-2-oxoethyl]piperazin-1-yl]-2-[(4-methylphenyl)sulfonylamino]benzoic acid?
The IUPAC name of 5-[4-[2-(2-methoxyethylamino)-2-oxoethyl]piperazin-1-yl]-2-[(4-methylphenyl)sulfonylamino]benzoic acid (CID 50780906) is 5-[4-[2-(2-methoxyethylamino)-2-oxoethyl]piperazin-1-yl]-2-[(4-methylphenyl)sulfonylamino]benzoic acid.
What is the SMILES notation for 5-[4-[2-(2-methoxyethylamino)-2-oxoethyl]piperazin-1-yl]-2-[(4-methylphenyl)sulfonylamino]benzoic acid?
The canonical SMILES for 5-[4-[2-(2-methoxyethylamino)-2-oxoethyl]piperazin-1-yl]-2-[(4-methylphenyl)sulfonylamino]benzoic acid is COCCNC(=O)CN1CCN(c2ccc(NS(=O)(=O)c3ccc(C)cc3)c(C(=O)O)c2)CC1.
What is the InChIKey of 5-[4-[2-(2-methoxyethylamino)-2-oxoethyl]piperazin-1-yl]-2-[(4-methylphenyl)sulfonylamino]benzoic acid?
The InChIKey is CDCPIGNGHFBZIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O6S/c1-17-3-6-19(7-4-17)34(31,32)25-21-8-5-18(15-20(21)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 5-[4-[2-(2-methoxyethylamino)-2-oxoethyl]piperazin-1-yl]-2-[(4-methylphenyl)sulfonylamino]benzoic acid?
5-[4-[2-(2-methoxyethylamino)-2-oxoethyl]piperazin-1-yl]-2-[(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 5-[4-[2-(2-methoxyethylamino)-2-oxoethyl]piperazin-1-yl]-2-[(4-methylphenyl)sulfonylamino]benzoic acid is sourced from PubChem (CID 50780906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).