methyl 4-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-methylsulfonylamino]benzoate

C16H23N3O5S — CID 113156021

IUPACmethyl 4-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-methylsulfonylamino]benzoate
SMILESCOC(=O)c1ccc(N(CC(=O)N2CCN(C)CC2)S(C)(=O)=O)cc1
InChIInChI=1S/C16H23N3O5S/c1-17-8-10-18(11-9-17)15(20)12-19(25(3,22)23)14-6-4-13(5-7-14)16(21)24-2/h4-7H,8-12H2,1-3H3
InChIKeyCORPVWSBPWOJRY-UHFFFAOYSA-N
MW369.44 g/mol
LogP0.01
Rot. Bonds5

About methyl 4-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-methylsulfonylamino]benzoate

methyl 4-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-methylsulfonylamino]benzoate (PubChem CID 113156021) has the molecular formula C16H23N3O5S and a molecular weight of 369.44 g/mol. Its IUPAC name is methyl 4-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-methylsulfonylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-methylsulfonylamino]benzoate
PubChem CID113156021
Molecular FormulaC16H23N3O5S
Molecular Weight369.44 g/mol
Exact Mass369.14
IUPAC Namemethyl 4-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-methylsulfonylamino]benzoate
SMILESCOC(=O)c1ccc(N(CC(=O)N2CCN(C)CC2)S(C)(=O)=O)cc1
InChIInChI=1S/C16H23N3O5S/c1-17-8-10-18(11-9-17)15(20)12-19(25(3,22)23)14-6-4-13(5-7-14)16(21)24-2/h4-7H,8-12H2,1-3H3
InChIKeyCORPVWSBPWOJRY-UHFFFAOYSA-N
XLogP0.01
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.44
LogP ≤ 50.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 4-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-methylsulfonylamino]benzoate with MolForge

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Related Compounds

methyl 4-[acetyl-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]amino]benzoate
CID 113176365
N-(3,4-dimethoxyphenyl)-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]methanesulfonamide
CID 1085637
methyl 2-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-methylsulfonylamino]benzoate
CID 113155867
ethyl 4-[[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-methylsulfonylamino]benzoate
CID 113156731
methyl 3-[methylsulfonyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]benzoate
CID 113155932
N,N-dimethyl-4-[methylsulfonyl-(2-oxo-2-piperidin-1-ylethyl)amino]benzamide
CID 30256695
N-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-N-(4-ethoxyphenyl)methanesulfonamide
CID 113155268
methyl 4-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]amino]benzoate
CID 108995454
methyl 4-[[2-[butyl(methyl)amino]-2-oxoethyl]-methylsulfonylamino]benzoate
CID 113156042
methyl 4-[methylsulfonyl-[2-oxo-2-(N-propan-2-ylanilino)ethyl]amino]benzoate
CID 56539379
N-(4-bromophenyl)-N-(2-oxo-2-piperidin-1-ylethyl)methanesulfonamide
CID 1097974
N-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-N-(4-iodophenyl)methanesulfonamide
CID 2207186

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-methylsulfonylamino]benzoate?
The IUPAC name of methyl 4-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-methylsulfonylamino]benzoate (CID 113156021) is methyl 4-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-methylsulfonylamino]benzoate.
What is the SMILES notation for methyl 4-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-methylsulfonylamino]benzoate?
The canonical SMILES for methyl 4-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-methylsulfonylamino]benzoate is COC(=O)c1ccc(N(CC(=O)N2CCN(C)CC2)S(C)(=O)=O)cc1.
What is the InChIKey of methyl 4-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-methylsulfonylamino]benzoate?
The InChIKey is CORPVWSBPWOJRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O5S/c1-17-8-10-18(11-9-17)15(20)12-19(25(3,22)23)14-6-4-13(5-7-14)16(21)24-2/h4-7H,8-12H2,1-3H3.
What are the key properties of methyl 4-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-methylsulfonylamino]benzoate?
methyl 4-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-methylsulfonylamino]benzoate has a molecular weight of 369.44 g/mol, XLogP of 0.01, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-methylsulfonylamino]benzoate is sourced from PubChem (CID 113156021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).