benzamido 2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonate

C16H24N2O5S — CID 170532141

IUPACbenzamido 2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonate
SMILESCCC(C)C(=O)NC(C)(C)CS(=O)(=O)ONC(=O)c1ccccc1
InChIInChI=1S/C16H24N2O5S/c1-5-12(2)14(19)17-16(3,4)11-24(21,22)23-18-15(20)13-9-7-6-8-10-13/h6-10,12H,5,11H2,1-4H3,(H,17,19)(H,18,20)
InChIKeyLIMYILAZHXQICO-UHFFFAOYSA-N
MW356.44 g/mol
LogP1.62
Rot. Bonds8

About benzamido 2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonate

benzamido 2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonate (PubChem CID 170532141) has the molecular formula C16H24N2O5S and a molecular weight of 356.44 g/mol. Its IUPAC name is benzamido 2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonate.

Molecular Properties

Compound Namebenzamido 2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonate
PubChem CID170532141
Molecular FormulaC16H24N2O5S
Molecular Weight356.44 g/mol
Exact Mass356.14
IUPAC Namebenzamido 2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonate
SMILESCCC(C)C(=O)NC(C)(C)CS(=O)(=O)ONC(=O)c1ccccc1
InChIInChI=1S/C16H24N2O5S/c1-5-12(2)14(19)17-16(3,4)11-24(21,22)23-18-15(20)13-9-7-6-8-10-13/h6-10,12H,5,11H2,1-4H3,(H,17,19)(H,18,20)
InChIKeyLIMYILAZHXQICO-UHFFFAOYSA-N
XLogP1.62
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.44
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze benzamido 2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonate 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 benzamido 2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonate?
The IUPAC name of benzamido 2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonate (CID 170532141) is benzamido 2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonate.
What is the SMILES notation for benzamido 2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonate?
The canonical SMILES for benzamido 2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonate is CCC(C)C(=O)NC(C)(C)CS(=O)(=O)ONC(=O)c1ccccc1.
What is the InChIKey of benzamido 2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonate?
The InChIKey is LIMYILAZHXQICO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O5S/c1-5-12(2)14(19)17-16(3,4)11-24(21,22)23-18-15(20)13-9-7-6-8-10-13/h6-10,12H,5,11H2,1-4H3,(H,17,19)(H,18,20).
What are the key properties of benzamido 2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonate?
benzamido 2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonate has a molecular weight of 356.44 g/mol, XLogP of 1.62, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzamido 2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonate is sourced from PubChem (CID 170532141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).