methyl 3-[[2-[methylsulfonyl(propyl)amino]acetyl]amino]benzoate

C14H20N2O5S — CID 113147599

IUPACmethyl 3-[[2-[methylsulfonyl(propyl)amino]acetyl]amino]benzoate
SMILESCCCN(CC(=O)Nc1cccc(C(=O)OC)c1)S(C)(=O)=O
InChIInChI=1S/C14H20N2O5S/c1-4-8-16(22(3,19)20)10-13(17)15-12-7-5-6-11(9-12)14(18)21-2/h5-7,9H,4,8,10H2,1-3H3,(H,15,17)
InChIKeyBRIWSPYHZBUXIX-UHFFFAOYSA-N
MW328.39 g/mol
LogP1.08
Rot. Bonds7

About methyl 3-[[2-[methylsulfonyl(propyl)amino]acetyl]amino]benzoate

methyl 3-[[2-[methylsulfonyl(propyl)amino]acetyl]amino]benzoate (PubChem CID 113147599) has the molecular formula C14H20N2O5S and a molecular weight of 328.39 g/mol. Its IUPAC name is methyl 3-[[2-[methylsulfonyl(propyl)amino]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[2-[methylsulfonyl(propyl)amino]acetyl]amino]benzoate
PubChem CID113147599
Molecular FormulaC14H20N2O5S
Molecular Weight328.39 g/mol
Exact Mass328.11
IUPAC Namemethyl 3-[[2-[methylsulfonyl(propyl)amino]acetyl]amino]benzoate
SMILESCCCN(CC(=O)Nc1cccc(C(=O)OC)c1)S(C)(=O)=O
InChIInChI=1S/C14H20N2O5S/c1-4-8-16(22(3,19)20)10-13(17)15-12-7-5-6-11(9-12)14(18)21-2/h5-7,9H,4,8,10H2,1-3H3,(H,15,17)
InChIKeyBRIWSPYHZBUXIX-UHFFFAOYSA-N
XLogP1.08
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 ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 3-[[2-[methylsulfonyl(propyl)amino]acetyl]amino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-[[2-[2-methoxyethyl(methylsulfonyl)amino]acetyl]amino]benzoate
CID 113149369
N-(3-bromophenyl)-2-[methylsulfonyl(propyl)amino]acetamide
CID 113147615
methyl 3-[3-[methylsulfonyl(propan-2-yl)amino]propanoylamino]benzoate
CID 113136192
methyl 3-[(2-methylsulfonylacetyl)amino]benzoate
CID 61344209
methyl 3-(dipropylcarbamoylamino)benzoate
CID 108990977
N-(4-ethylphenyl)-2-[methylsulfonyl(propyl)amino]acetamide
CID 113147556
2-[butyl(methylsulfonyl)amino]-N-(3-fluorophenyl)acetamide
CID 113148397
methyl 3-[[2-[cycloheptyl(methylsulfonyl)amino]acetyl]amino]benzoate
CID 113153154
methyl 3-[[2-(3-ethoxy-N-methylsulfonylanilino)acetyl]amino]benzoate
CID 30272698
methyl 3-(decanoylamino)benzoate
CID 142485980
2-[ethyl(methylsulfonyl)amino]-N-(3-methoxyphenyl)acetamide
CID 47121758
2-[2-methoxyethyl(methylsulfonyl)amino]-N-(3-methoxyphenyl)acetamide
CID 113149351

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[methylsulfonyl(propyl)amino]acetyl]amino]benzoate?
The IUPAC name of methyl 3-[[2-[methylsulfonyl(propyl)amino]acetyl]amino]benzoate (CID 113147599) is methyl 3-[[2-[methylsulfonyl(propyl)amino]acetyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[2-[methylsulfonyl(propyl)amino]acetyl]amino]benzoate?
The canonical SMILES for methyl 3-[[2-[methylsulfonyl(propyl)amino]acetyl]amino]benzoate is CCCN(CC(=O)Nc1cccc(C(=O)OC)c1)S(C)(=O)=O.
What is the InChIKey of methyl 3-[[2-[methylsulfonyl(propyl)amino]acetyl]amino]benzoate?
The InChIKey is BRIWSPYHZBUXIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O5S/c1-4-8-16(22(3,19)20)10-13(17)15-12-7-5-6-11(9-12)14(18)21-2/h5-7,9H,4,8,10H2,1-3H3,(H,15,17).
What are the key properties of methyl 3-[[2-[methylsulfonyl(propyl)amino]acetyl]amino]benzoate?
methyl 3-[[2-[methylsulfonyl(propyl)amino]acetyl]amino]benzoate has a molecular weight of 328.39 g/mol, XLogP of 1.08, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[methylsulfonyl(propyl)amino]acetyl]amino]benzoate is sourced from PubChem (CID 113147599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).