methyl 4-[[4-(4-methylpiperazin-1-yl)phenyl]methylsulfamoylmethyl]benzoate

C21H27N3O4S — CID 99972348

IUPACmethyl 4-[[4-(4-methylpiperazin-1-yl)phenyl]methylsulfamoylmethyl]benzoate
SMILESCOC(=O)c1ccc(CS(=O)(=O)NCc2ccc(N3CCN(C)CC3)cc2)cc1
InChIInChI=1S/C21H27N3O4S/c1-23-11-13-24(14-12-23)20-9-5-17(6-10-20)15-22-29(26,27)16-18-3-7-19(8-4-18)21(25)28-2/h3-10,22H,11-16H2,1-2H3
InChIKeySQYNFCVFEHVQHZ-UHFFFAOYSA-N
MW417.53 g/mol
LogP1.84
Rot. Bonds7

About methyl 4-[[4-(4-methylpiperazin-1-yl)phenyl]methylsulfamoylmethyl]benzoate

methyl 4-[[4-(4-methylpiperazin-1-yl)phenyl]methylsulfamoylmethyl]benzoate (PubChem CID 99972348) has the molecular formula C21H27N3O4S and a molecular weight of 417.53 g/mol. Its IUPAC name is methyl 4-[[4-(4-methylpiperazin-1-yl)phenyl]methylsulfamoylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-(4-methylpiperazin-1-yl)phenyl]methylsulfamoylmethyl]benzoate
PubChem CID99972348
Molecular FormulaC21H27N3O4S
Molecular Weight417.53 g/mol
Exact Mass417.17
IUPAC Namemethyl 4-[[4-(4-methylpiperazin-1-yl)phenyl]methylsulfamoylmethyl]benzoate
SMILESCOC(=O)c1ccc(CS(=O)(=O)NCc2ccc(N3CCN(C)CC3)cc2)cc1
InChIInChI=1S/C21H27N3O4S/c1-23-11-13-24(14-12-23)20-9-5-17(6-10-20)15-22-29(26,27)16-18-3-7-19(8-4-18)21(25)28-2/h3-10,22H,11-16H2,1-2H3
InChIKeySQYNFCVFEHVQHZ-UHFFFAOYSA-N
XLogP1.84
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[3-(4-phenylpiperazin-1-yl)propylsulfamoylmethyl]benzoate
CID 140904101
methyl 4-[[4-(4-methylpiperazin-1-yl)phenyl]carbamoyl]benzoate
CID 30857065
methyl 4-[(pyrimidin-5-ylmethylsulfonylamino)methyl]benzoate
CID 126506779
methyl 4-[4-[(4-chlorophenyl)methylcarbamoyl]piperazin-1-yl]benzoate
CID 113107978
methyl 4-[[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]benzoate
CID 8690662
methyl 4-[3-(azepan-1-yl)propylsulfamoylmethyl]benzoate
CID 92675005
methyl 4-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]benzoate
CID 113078599
methyl 4-[[2-[4-(4-methylpiperazin-1-yl)anilino]-2-oxoethyl]amino]benzoate
CID 109010179
methyl 4-(1,3-benzodioxol-5-ylmethylsulfamoylmethyl)benzoate
CID 46763337
methyl 4-chloro-3-[[4-(4-methylpiperazin-1-yl)phenyl]methylcarbamothioylamino]benzoate
CID 100749245
methyl 4-[[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)methylsulfonylamino]methyl]benzoate
CID 126506350
methyl 4-[4-(pyridin-4-ylmethylcarbamoyl)piperazin-1-yl]benzoate
CID 113108763

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-(4-methylpiperazin-1-yl)phenyl]methylsulfamoylmethyl]benzoate?
The IUPAC name of methyl 4-[[4-(4-methylpiperazin-1-yl)phenyl]methylsulfamoylmethyl]benzoate (CID 99972348) is methyl 4-[[4-(4-methylpiperazin-1-yl)phenyl]methylsulfamoylmethyl]benzoate.
What is the SMILES notation for methyl 4-[[4-(4-methylpiperazin-1-yl)phenyl]methylsulfamoylmethyl]benzoate?
The canonical SMILES for methyl 4-[[4-(4-methylpiperazin-1-yl)phenyl]methylsulfamoylmethyl]benzoate is COC(=O)c1ccc(CS(=O)(=O)NCc2ccc(N3CCN(C)CC3)cc2)cc1.
What is the InChIKey of methyl 4-[[4-(4-methylpiperazin-1-yl)phenyl]methylsulfamoylmethyl]benzoate?
The InChIKey is SQYNFCVFEHVQHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O4S/c1-23-11-13-24(14-12-23)20-9-5-17(6-10-20)15-22-29(26,27)16-18-3-7-19(8-4-18)21(25)28-2/h3-10,22H,11-16H2,1-2H3.
What are the key properties of methyl 4-[[4-(4-methylpiperazin-1-yl)phenyl]methylsulfamoylmethyl]benzoate?
methyl 4-[[4-(4-methylpiperazin-1-yl)phenyl]methylsulfamoylmethyl]benzoate has a molecular weight of 417.53 g/mol, XLogP of 1.84, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-(4-methylpiperazin-1-yl)phenyl]methylsulfamoylmethyl]benzoate is sourced from PubChem (CID 99972348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).