methyl 4-[[2-[(4-chlorophenyl)methyl-methylsulfonylamino]acetyl]amino]benzoate

C18H19ClN2O5S — CID 2968437

IUPACmethyl 4-[[2-[(4-chlorophenyl)methyl-methylsulfonylamino]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CN(Cc2ccc(Cl)cc2)S(C)(=O)=O)cc1
InChIInChI=1S/C18H19ClN2O5S/c1-26-18(23)14-5-9-16(10-6-14)20-17(22)12-21(27(2,24)25)11-13-3-7-15(19)8-4-13/h3-10H,11-12H2,1-2H3,(H,20,22)
InChIKeyVHRKTVITDBXALS-UHFFFAOYSA-N
MW410.88 g/mol
LogP2.53
Rot. Bonds7

About methyl 4-[[2-[(4-chlorophenyl)methyl-methylsulfonylamino]acetyl]amino]benzoate

methyl 4-[[2-[(4-chlorophenyl)methyl-methylsulfonylamino]acetyl]amino]benzoate (PubChem CID 2968437) has the molecular formula C18H19ClN2O5S and a molecular weight of 410.88 g/mol. Its IUPAC name is methyl 4-[[2-[(4-chlorophenyl)methyl-methylsulfonylamino]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[(4-chlorophenyl)methyl-methylsulfonylamino]acetyl]amino]benzoate
PubChem CID2968437
Molecular FormulaC18H19ClN2O5S
Molecular Weight410.88 g/mol
Exact Mass410.07
IUPAC Namemethyl 4-[[2-[(4-chlorophenyl)methyl-methylsulfonylamino]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CN(Cc2ccc(Cl)cc2)S(C)(=O)=O)cc1
InChIInChI=1S/C18H19ClN2O5S/c1-26-18(23)14-5-9-16(10-6-14)20-17(22)12-21(27(2,24)25)11-13-3-7-15(19)8-4-13/h3-10H,11-12H2,1-2H3,(H,20,22)
InChIKeyVHRKTVITDBXALS-UHFFFAOYSA-N
XLogP2.53
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.88
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[(4-chlorophenyl)methyl-methylsulfonylamino]acetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-[(4-chlorophenyl)methyl-methylsulfonylamino]acetyl]amino]benzoate (CID 2968437) is methyl 4-[[2-[(4-chlorophenyl)methyl-methylsulfonylamino]acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-[(4-chlorophenyl)methyl-methylsulfonylamino]acetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-[(4-chlorophenyl)methyl-methylsulfonylamino]acetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)CN(Cc2ccc(Cl)cc2)S(C)(=O)=O)cc1.
What is the InChIKey of methyl 4-[[2-[(4-chlorophenyl)methyl-methylsulfonylamino]acetyl]amino]benzoate?
The InChIKey is VHRKTVITDBXALS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O5S/c1-26-18(23)14-5-9-16(10-6-14)20-17(22)12-21(27(2,24)25)11-13-3-7-15(19)8-4-13/h3-10H,11-12H2,1-2H3,(H,20,22).
What are the key properties of methyl 4-[[2-[(4-chlorophenyl)methyl-methylsulfonylamino]acetyl]amino]benzoate?
methyl 4-[[2-[(4-chlorophenyl)methyl-methylsulfonylamino]acetyl]amino]benzoate has a molecular weight of 410.88 g/mol, XLogP of 2.53, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[(4-chlorophenyl)methyl-methylsulfonylamino]acetyl]amino]benzoate is sourced from PubChem (CID 2968437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).