methyl 2-[benzyl-(4-methylphenyl)sulfonylamino]acetate

C17H19NO4S — CID 717868

IUPACmethyl 2-[benzyl-(4-methylphenyl)sulfonylamino]acetate
SMILESCOC(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H19NO4S/c1-14-8-10-16(11-9-14)23(20,21)18(13-17(19)22-2)12-15-6-4-3-5-7-15/h3-11H,12-13H2,1-2H3
InChIKeyZDTURTJONNOOLV-UHFFFAOYSA-N
MW333.41 g/mol
LogP2.36
Rot. Bonds6

About methyl 2-[benzyl-(4-methylphenyl)sulfonylamino]acetate

methyl 2-[benzyl-(4-methylphenyl)sulfonylamino]acetate (PubChem CID 717868) has the molecular formula C17H19NO4S and a molecular weight of 333.41 g/mol. Its IUPAC name is methyl 2-[benzyl-(4-methylphenyl)sulfonylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[benzyl-(4-methylphenyl)sulfonylamino]acetate
PubChem CID717868
Molecular FormulaC17H19NO4S
Molecular Weight333.41 g/mol
Exact Mass333.10
IUPAC Namemethyl 2-[benzyl-(4-methylphenyl)sulfonylamino]acetate
SMILESCOC(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H19NO4S/c1-14-8-10-16(11-9-14)23(20,21)18(13-17(19)22-2)12-15-6-4-3-5-7-15/h3-11H,12-13H2,1-2H3
InChIKeyZDTURTJONNOOLV-UHFFFAOYSA-N
XLogP2.36
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[benzyl-(4-methylphenyl)sulfonylamino]acetate?
The IUPAC name of methyl 2-[benzyl-(4-methylphenyl)sulfonylamino]acetate (CID 717868) is methyl 2-[benzyl-(4-methylphenyl)sulfonylamino]acetate.
What is the SMILES notation for methyl 2-[benzyl-(4-methylphenyl)sulfonylamino]acetate?
The canonical SMILES for methyl 2-[benzyl-(4-methylphenyl)sulfonylamino]acetate is COC(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl 2-[benzyl-(4-methylphenyl)sulfonylamino]acetate?
The InChIKey is ZDTURTJONNOOLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4S/c1-14-8-10-16(11-9-14)23(20,21)18(13-17(19)22-2)12-15-6-4-3-5-7-15/h3-11H,12-13H2,1-2H3.
What are the key properties of methyl 2-[benzyl-(4-methylphenyl)sulfonylamino]acetate?
methyl 2-[benzyl-(4-methylphenyl)sulfonylamino]acetate has a molecular weight of 333.41 g/mol, XLogP of 2.36, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[benzyl-(4-methylphenyl)sulfonylamino]acetate is sourced from PubChem (CID 717868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).