methyl 4-[(N-[methyl(2-piperazin-1-ylethyl)sulfamoyl]anilino)methyl]benzoate

C22H30N4O4S — CID 126507925

IUPACmethyl 4-[(N-[methyl(2-piperazin-1-ylethyl)sulfamoyl]anilino)methyl]benzoate
SMILESCOC(=O)c1ccc(CN(c2ccccc2)S(=O)(=O)N(C)CCN2CCNCC2)cc1
InChIInChI=1S/C22H30N4O4S/c1-24(16-17-25-14-12-23-13-15-25)31(28,29)26(21-6-4-3-5-7-21)18-19-8-10-20(11-9-19)22(27)30-2/h3-11,23H,12-18H2,1-2H3
InChIKeyYRQCLNOYFTTWJY-UHFFFAOYSA-N
MW446.57 g/mol
LogP1.56
Rot. Bonds9

About methyl 4-[(N-[methyl(2-piperazin-1-ylethyl)sulfamoyl]anilino)methyl]benzoate

methyl 4-[(N-[methyl(2-piperazin-1-ylethyl)sulfamoyl]anilino)methyl]benzoate (PubChem CID 126507925) has the molecular formula C22H30N4O4S and a molecular weight of 446.57 g/mol. Its IUPAC name is methyl 4-[(N-[methyl(2-piperazin-1-ylethyl)sulfamoyl]anilino)methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(N-[methyl(2-piperazin-1-ylethyl)sulfamoyl]anilino)methyl]benzoate
PubChem CID126507925
Molecular FormulaC22H30N4O4S
Molecular Weight446.57 g/mol
Exact Mass446.20
IUPAC Namemethyl 4-[(N-[methyl(2-piperazin-1-ylethyl)sulfamoyl]anilino)methyl]benzoate
SMILESCOC(=O)c1ccc(CN(c2ccccc2)S(=O)(=O)N(C)CCN2CCNCC2)cc1
InChIInChI=1S/C22H30N4O4S/c1-24(16-17-25-14-12-23-13-15-25)31(28,29)26(21-6-4-3-5-7-21)18-19-8-10-20(11-9-19)22(27)30-2/h3-11,23H,12-18H2,1-2H3
InChIKeyYRQCLNOYFTTWJY-UHFFFAOYSA-N
XLogP1.56
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.57
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(N-[methyl(2-piperazin-1-ylethyl)sulfamoyl]anilino)methyl]benzoate?
The IUPAC name of methyl 4-[(N-[methyl(2-piperazin-1-ylethyl)sulfamoyl]anilino)methyl]benzoate (CID 126507925) is methyl 4-[(N-[methyl(2-piperazin-1-ylethyl)sulfamoyl]anilino)methyl]benzoate.
What is the SMILES notation for methyl 4-[(N-[methyl(2-piperazin-1-ylethyl)sulfamoyl]anilino)methyl]benzoate?
The canonical SMILES for methyl 4-[(N-[methyl(2-piperazin-1-ylethyl)sulfamoyl]anilino)methyl]benzoate is COC(=O)c1ccc(CN(c2ccccc2)S(=O)(=O)N(C)CCN2CCNCC2)cc1.
What is the InChIKey of methyl 4-[(N-[methyl(2-piperazin-1-ylethyl)sulfamoyl]anilino)methyl]benzoate?
The InChIKey is YRQCLNOYFTTWJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O4S/c1-24(16-17-25-14-12-23-13-15-25)31(28,29)26(21-6-4-3-5-7-21)18-19-8-10-20(11-9-19)22(27)30-2/h3-11,23H,12-18H2,1-2H3.
What are the key properties of methyl 4-[(N-[methyl(2-piperazin-1-ylethyl)sulfamoyl]anilino)methyl]benzoate?
methyl 4-[(N-[methyl(2-piperazin-1-ylethyl)sulfamoyl]anilino)methyl]benzoate has a molecular weight of 446.57 g/mol, XLogP of 1.56, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(N-[methyl(2-piperazin-1-ylethyl)sulfamoyl]anilino)methyl]benzoate is sourced from PubChem (CID 126507925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).