methyl 3-butan-2-yl-5-[methyl(methylsulfonyl)amino]benzoate

C14H21NO4S — CID 123997896

IUPACmethyl 3-butan-2-yl-5-[methyl(methylsulfonyl)amino]benzoate
SMILESCCC(C)c1cc(C(=O)OC)cc(N(C)S(C)(=O)=O)c1
InChIInChI=1S/C14H21NO4S/c1-6-10(2)11-7-12(14(16)19-4)9-13(8-11)15(3)20(5,17)18/h7-10H,6H2,1-5H3
InChIKeyAXNHTKWXTWYEIF-UHFFFAOYSA-N
MW299.39 g/mol
LogP2.38
Rot. Bonds5

About methyl 3-butan-2-yl-5-[methyl(methylsulfonyl)amino]benzoate

methyl 3-butan-2-yl-5-[methyl(methylsulfonyl)amino]benzoate (PubChem CID 123997896) has the molecular formula C14H21NO4S and a molecular weight of 299.39 g/mol. Its IUPAC name is methyl 3-butan-2-yl-5-[methyl(methylsulfonyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 3-butan-2-yl-5-[methyl(methylsulfonyl)amino]benzoate
PubChem CID123997896
Molecular FormulaC14H21NO4S
Molecular Weight299.39 g/mol
Exact Mass299.12
IUPAC Namemethyl 3-butan-2-yl-5-[methyl(methylsulfonyl)amino]benzoate
SMILESCCC(C)c1cc(C(=O)OC)cc(N(C)S(C)(=O)=O)c1
InChIInChI=1S/C14H21NO4S/c1-6-10(2)11-7-12(14(16)19-4)9-13(8-11)15(3)20(5,17)18/h7-10H,6H2,1-5H3
InChIKeyAXNHTKWXTWYEIF-UHFFFAOYSA-N
XLogP2.38
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.39
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 3-butan-2-yl-5-[methyl(methylsulfonyl)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

Frequently Asked Questions

What is the IUPAC name of methyl 3-butan-2-yl-5-[methyl(methylsulfonyl)amino]benzoate?
The IUPAC name of methyl 3-butan-2-yl-5-[methyl(methylsulfonyl)amino]benzoate (CID 123997896) is methyl 3-butan-2-yl-5-[methyl(methylsulfonyl)amino]benzoate.
What is the SMILES notation for methyl 3-butan-2-yl-5-[methyl(methylsulfonyl)amino]benzoate?
The canonical SMILES for methyl 3-butan-2-yl-5-[methyl(methylsulfonyl)amino]benzoate is CCC(C)c1cc(C(=O)OC)cc(N(C)S(C)(=O)=O)c1.
What is the InChIKey of methyl 3-butan-2-yl-5-[methyl(methylsulfonyl)amino]benzoate?
The InChIKey is AXNHTKWXTWYEIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4S/c1-6-10(2)11-7-12(14(16)19-4)9-13(8-11)15(3)20(5,17)18/h7-10H,6H2,1-5H3.
What are the key properties of methyl 3-butan-2-yl-5-[methyl(methylsulfonyl)amino]benzoate?
methyl 3-butan-2-yl-5-[methyl(methylsulfonyl)amino]benzoate has a molecular weight of 299.39 g/mol, XLogP of 2.38, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-butan-2-yl-5-[methyl(methylsulfonyl)amino]benzoate is sourced from PubChem (CID 123997896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).