ethyl 4-[[4-[(2-piperazin-1-ylpyrimidin-4-yl)amino]phenyl]sulfamoyl]benzoate;hydrochloride

C23H27ClN6O4S — CID 162644530

IUPACethyl 4-[[4-[(2-piperazin-1-ylpyrimidin-4-yl)amino]phenyl]sulfamoyl]benzoate;hydrochloride
SMILESCCOC(=O)c1ccc(S(=O)(=O)Nc2ccc(Nc3ccnc(N4CCNCC4)n3)cc2)cc1.Cl
InChIInChI=1S/C23H26N6O4S.ClH/c1-2-33-22(30)17-3-9-20(10-4-17)34(31,32)28-19-7-5-18(6-8-19)26-21-11-12-25-23(27-21)29-15-13-24-14-16-29;/h3-12,24,28H,2,13-16H2,1H3,(H,25,26,27);1H
InChIKeyKMJBQHNPCYPEIZ-UHFFFAOYSA-N
MW519.03 g/mol
LogP3.03
Rot. Bonds8

About ethyl 4-[[4-[(2-piperazin-1-ylpyrimidin-4-yl)amino]phenyl]sulfamoyl]benzoate;hydrochloride

ethyl 4-[[4-[(2-piperazin-1-ylpyrimidin-4-yl)amino]phenyl]sulfamoyl]benzoate;hydrochloride (PubChem CID 162644530) has the molecular formula C23H27ClN6O4S and a molecular weight of 519.03 g/mol. Its IUPAC name is ethyl 4-[[4-[(2-piperazin-1-ylpyrimidin-4-yl)amino]phenyl]sulfamoyl]benzoate;hydrochloride.

Molecular Properties

Compound Nameethyl 4-[[4-[(2-piperazin-1-ylpyrimidin-4-yl)amino]phenyl]sulfamoyl]benzoate;hydrochloride
PubChem CID162644530
Molecular FormulaC23H27ClN6O4S
Molecular Weight519.03 g/mol
Exact Mass518.15
IUPAC Nameethyl 4-[[4-[(2-piperazin-1-ylpyrimidin-4-yl)amino]phenyl]sulfamoyl]benzoate;hydrochloride
SMILESCCOC(=O)c1ccc(S(=O)(=O)Nc2ccc(Nc3ccnc(N4CCNCC4)n3)cc2)cc1.Cl
InChIInChI=1S/C23H26N6O4S.ClH/c1-2-33-22(30)17-3-9-20(10-4-17)34(31,32)28-19-7-5-18(6-8-19)26-21-11-12-25-23(27-21)29-15-13-24-14-16-29;/h3-12,24,28H,2,13-16H2,1H3,(H,25,26,27);1H
InChIKeyKMJBQHNPCYPEIZ-UHFFFAOYSA-N
XLogP3.03
TPSA125.55 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.03
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze ethyl 4-[[4-[(2-piperazin-1-ylpyrimidin-4-yl)amino]phenyl]sulfamoyl]benzoate;hydrochloride with MolForge

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Related Compounds

US10450297, Example 40
CID 57584487
Methyl 4-{[(phenylsulfonyl)(2-pyridinyl)amino]methyl}benzoate
CID 1352622
N-(4-ethoxyphenyl)-4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)benzenesulfonamide
CID 2432318
Ethyl 4-(4-pyridin-2-ylpiperazin-1-yl)sulfonylbenzoate
CID 3890303
Ethyl 4-[4-(2-phenylquinazolin-4-yl)piperazin-1-yl]sulfonylbenzoate
CID 40225226
Ethyl 2-[4-(4-aminophenyl)sulfonylpiperazin-1-yl]-4-methyl-6-phenylpyrimidine-5-carboxylate
CID 162654227
Methyl 4-[[2-(dimethylamino)-3-pyridinyl]methylsulfamoyl]benzoate
CID 39660457
Ethyl 3-[[2-(4-pyridyl)pyrimidin-4-yl]amino]benzoate
CID 90353046
Ethyl 3-[[2-(3-pyridyl)pyrimidin-4-yl]amino]benzoate
CID 90358082
Benzyl 4-[[5-fluoro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]benzoate
CID 90667459
Ethyl 4-[[2-(dimethylamino)-3-pyridinyl]methylsulfamoyl]benzoate
CID 39660370
Methyl 3-[[2-(dimethylamino)-3-pyridinyl]methylsulfamoyl]benzoate
CID 39660509

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-[(2-piperazin-1-ylpyrimidin-4-yl)amino]phenyl]sulfamoyl]benzoate;hydrochloride?
The IUPAC name of ethyl 4-[[4-[(2-piperazin-1-ylpyrimidin-4-yl)amino]phenyl]sulfamoyl]benzoate;hydrochloride (CID 162644530) is ethyl 4-[[4-[(2-piperazin-1-ylpyrimidin-4-yl)amino]phenyl]sulfamoyl]benzoate;hydrochloride.
What is the SMILES notation for ethyl 4-[[4-[(2-piperazin-1-ylpyrimidin-4-yl)amino]phenyl]sulfamoyl]benzoate;hydrochloride?
The canonical SMILES for ethyl 4-[[4-[(2-piperazin-1-ylpyrimidin-4-yl)amino]phenyl]sulfamoyl]benzoate;hydrochloride is CCOC(=O)c1ccc(S(=O)(=O)Nc2ccc(Nc3ccnc(N4CCNCC4)n3)cc2)cc1.Cl.
What is the InChIKey of ethyl 4-[[4-[(2-piperazin-1-ylpyrimidin-4-yl)amino]phenyl]sulfamoyl]benzoate;hydrochloride?
The InChIKey is KMJBQHNPCYPEIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O4S.ClH/c1-2-33-22(30)17-3-9-20(10-4-17)34(31,32)28-19-7-5-18(6-8-19)26-21-11-12-25-23(27-21)29-15-13-24-14-16-29;/h3-12,24,28H,2,13-16H2,1H3,(H,25,26,27);1H.
What are the key properties of ethyl 4-[[4-[(2-piperazin-1-ylpyrimidin-4-yl)amino]phenyl]sulfamoyl]benzoate;hydrochloride?
ethyl 4-[[4-[(2-piperazin-1-ylpyrimidin-4-yl)amino]phenyl]sulfamoyl]benzoate;hydrochloride has a molecular weight of 519.03 g/mol, XLogP of 3.03, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-[(2-piperazin-1-ylpyrimidin-4-yl)amino]phenyl]sulfamoyl]benzoate;hydrochloride is sourced from PubChem (CID 162644530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).