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

C16H23N3O5S — CID 113155867

IUPACmethyl 2-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-methylsulfonylamino]benzoate
SMILESCOC(=O)c1ccccc1N(CC(=O)N1CCN(C)CC1)S(C)(=O)=O
InChIInChI=1S/C16H23N3O5S/c1-17-8-10-18(11-9-17)15(20)12-19(25(3,22)23)14-7-5-4-6-13(14)16(21)24-2/h4-7H,8-12H2,1-3H3
InChIKeyOCHJJAZRVNRMDS-UHFFFAOYSA-N
MW369.44 g/mol
LogP0.01
Rot. Bonds5

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

methyl 2-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-methylsulfonylamino]benzoate (PubChem CID 113155867) has the molecular formula C16H23N3O5S and a molecular weight of 369.44 g/mol. Its IUPAC name is methyl 2-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-methylsulfonylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-methylsulfonylamino]benzoate
PubChem CID113155867
Molecular FormulaC16H23N3O5S
Molecular Weight369.44 g/mol
Exact Mass369.14
IUPAC Namemethyl 2-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-methylsulfonylamino]benzoate
SMILESCOC(=O)c1ccccc1N(CC(=O)N1CCN(C)CC1)S(C)(=O)=O
InChIInChI=1S/C16H23N3O5S/c1-17-8-10-18(11-9-17)15(20)12-19(25(3,22)23)14-7-5-4-6-13(14)16(21)24-2/h4-7H,8-12H2,1-3H3
InChIKeyOCHJJAZRVNRMDS-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 2-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-methylsulfonylamino]benzoate with MolForge

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Related Compounds

N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-N-(2-propan-2-yloxyphenyl)methanesulfonamide
CID 113155338
methyl 4-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-methylsulfonylamino]benzoate
CID 113156021
ethyl 2-[[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-methylsulfonylamino]benzoate
CID 113146688
methyl 2-[[2-(dipropylamino)-2-oxoethyl]-methylsulfonylamino]benzoate
CID 113155892
N-[2-[4-(2-hydroxybenzoyl)piperazin-1-yl]-2-oxoethyl]-N-(2-methylphenyl)methanesulfonamide
CID 55850341
methyl 2-[methylsulfonyl-[2-oxo-2-(propylamino)ethyl]amino]benzoate
CID 113155847
methyl 2-[2-acetamidoethyl(methylsulfonyl)amino]benzoate
CID 113071138
ethyl 4-[2-(2-ethyl-N-methylsulfonylanilino)acetyl]piperazine-1-carboxylate
CID 1148753
methyl 2-[[2-(2-fluoroanilino)-2-oxoethyl]-methylsulfonylamino]benzoate
CID 113155909
N-(3,4-dimethoxyphenyl)-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]methanesulfonamide
CID 1085637
N-[4-(diethylamino)-2-methylphenyl]-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]methanesulfonamide
CID 113157066
methyl 1-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]piperidine-4-carboxylate
CID 30273706

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-methylsulfonylamino]benzoate?
The IUPAC name of methyl 2-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-methylsulfonylamino]benzoate (CID 113155867) is methyl 2-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-methylsulfonylamino]benzoate.
What is the SMILES notation for methyl 2-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-methylsulfonylamino]benzoate?
The canonical SMILES for methyl 2-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-methylsulfonylamino]benzoate is COC(=O)c1ccccc1N(CC(=O)N1CCN(C)CC1)S(C)(=O)=O.
What is the InChIKey of methyl 2-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-methylsulfonylamino]benzoate?
The InChIKey is OCHJJAZRVNRMDS-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)14-7-5-4-6-13(14)16(21)24-2/h4-7H,8-12H2,1-3H3.
What are the key properties of methyl 2-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-methylsulfonylamino]benzoate?
methyl 2-[[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 2-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-methylsulfonylamino]benzoate is sourced from PubChem (CID 113155867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).