methyl 2-[methylsulfonyl-[2-oxo-2-(propylamino)ethyl]amino]benzoate

C14H20N2O5S — CID 113155847

IUPACmethyl 2-[methylsulfonyl-[2-oxo-2-(propylamino)ethyl]amino]benzoate
SMILESCCCNC(=O)CN(c1ccccc1C(=O)OC)S(C)(=O)=O
InChIInChI=1S/C14H20N2O5S/c1-4-9-15-13(17)10-16(22(3,19)20)12-8-6-5-7-11(12)14(18)21-2/h5-8H,4,9-10H2,1-3H3,(H,15,17)
InChIKeyXZHFZPQUOHYBNZ-UHFFFAOYSA-N
MW328.39 g/mol
LogP0.77
Rot. Bonds7

About methyl 2-[methylsulfonyl-[2-oxo-2-(propylamino)ethyl]amino]benzoate

methyl 2-[methylsulfonyl-[2-oxo-2-(propylamino)ethyl]amino]benzoate (PubChem CID 113155847) has the molecular formula C14H20N2O5S and a molecular weight of 328.39 g/mol. Its IUPAC name is methyl 2-[methylsulfonyl-[2-oxo-2-(propylamino)ethyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[methylsulfonyl-[2-oxo-2-(propylamino)ethyl]amino]benzoate
PubChem CID113155847
Molecular FormulaC14H20N2O5S
Molecular Weight328.39 g/mol
Exact Mass328.11
IUPAC Namemethyl 2-[methylsulfonyl-[2-oxo-2-(propylamino)ethyl]amino]benzoate
SMILESCCCNC(=O)CN(c1ccccc1C(=O)OC)S(C)(=O)=O
InChIInChI=1S/C14H20N2O5S/c1-4-9-15-13(17)10-16(22(3,19)20)12-8-6-5-7-11(12)14(18)21-2/h5-8H,4,9-10H2,1-3H3,(H,15,17)
InChIKeyXZHFZPQUOHYBNZ-UHFFFAOYSA-N
XLogP0.77
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[[2-(dipropylamino)-2-oxoethyl]-methylsulfonylamino]benzoate
CID 113155892
methyl 2-[2-acetamidoethyl(methylsulfonyl)amino]benzoate
CID 113071138
methyl 2-[[2-(2-fluoroanilino)-2-oxoethyl]-methylsulfonylamino]benzoate
CID 113155909
methyl 2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylsulfonylamino]benzoate
CID 113155917
methyl 2-[[3-(3-methylbutylamino)-3-oxopropyl]-methylsulfonylamino]benzoate
CID 113145571
methyl 2-[[2-(2-cyanoanilino)-2-oxoethyl]-methylsulfonylamino]benzoate
CID 113155919
N-butyl-2-(2-ethyl-N-methylsulfonylanilino)acetamide
CID 27255894
N-butyl-2-[N-methylsulfonyl-2-(trifluoromethyl)anilino]acetamide
CID 113155453
N-butyl-2-(2-chloro-N-methylsulfonylanilino)acetamide
CID 113154773
ethyl 2-[(2-anilino-2-oxoethyl)-methylsulfonylamino]benzoate
CID 113157108
methyl 2-amino-3-[methyl-[2-oxo-2-(propylamino)ethyl]amino]benzoate
CID 115545185
N-butyl-2-[methylsulfonyl(naphthalen-1-yl)amino]acetamide
CID 126130247

Frequently Asked Questions

What is the IUPAC name of methyl 2-[methylsulfonyl-[2-oxo-2-(propylamino)ethyl]amino]benzoate?
The IUPAC name of methyl 2-[methylsulfonyl-[2-oxo-2-(propylamino)ethyl]amino]benzoate (CID 113155847) is methyl 2-[methylsulfonyl-[2-oxo-2-(propylamino)ethyl]amino]benzoate.
What is the SMILES notation for methyl 2-[methylsulfonyl-[2-oxo-2-(propylamino)ethyl]amino]benzoate?
The canonical SMILES for methyl 2-[methylsulfonyl-[2-oxo-2-(propylamino)ethyl]amino]benzoate is CCCNC(=O)CN(c1ccccc1C(=O)OC)S(C)(=O)=O.
What is the InChIKey of methyl 2-[methylsulfonyl-[2-oxo-2-(propylamino)ethyl]amino]benzoate?
The InChIKey is XZHFZPQUOHYBNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O5S/c1-4-9-15-13(17)10-16(22(3,19)20)12-8-6-5-7-11(12)14(18)21-2/h5-8H,4,9-10H2,1-3H3,(H,15,17).
What are the key properties of methyl 2-[methylsulfonyl-[2-oxo-2-(propylamino)ethyl]amino]benzoate?
methyl 2-[methylsulfonyl-[2-oxo-2-(propylamino)ethyl]amino]benzoate has a molecular weight of 328.39 g/mol, XLogP of 0.77, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[methylsulfonyl-[2-oxo-2-(propylamino)ethyl]amino]benzoate is sourced from PubChem (CID 113155847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).