methyl 3-[3-chloropropylsulfonyl(2-methylpropyl)amino]propanoate

C11H22ClNO4S — CID 54877149

IUPACmethyl 3-[3-chloropropylsulfonyl(2-methylpropyl)amino]propanoate
SMILESCOC(=O)CCN(CC(C)C)S(=O)(=O)CCCCl
InChIInChI=1S/C11H22ClNO4S/c1-10(2)9-13(7-5-11(14)17-3)18(15,16)8-4-6-12/h10H,4-9H2,1-3H3
InChIKeyWCTSXZMVXDJIEI-UHFFFAOYSA-N
MW299.82 g/mol
LogP1.47
Rot. Bonds9

About methyl 3-[3-chloropropylsulfonyl(2-methylpropyl)amino]propanoate

methyl 3-[3-chloropropylsulfonyl(2-methylpropyl)amino]propanoate (PubChem CID 54877149) has the molecular formula C11H22ClNO4S and a molecular weight of 299.82 g/mol. Its IUPAC name is methyl 3-[3-chloropropylsulfonyl(2-methylpropyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[3-chloropropylsulfonyl(2-methylpropyl)amino]propanoate
PubChem CID54877149
Molecular FormulaC11H22ClNO4S
Molecular Weight299.82 g/mol
Exact Mass299.10
IUPAC Namemethyl 3-[3-chloropropylsulfonyl(2-methylpropyl)amino]propanoate
SMILESCOC(=O)CCN(CC(C)C)S(=O)(=O)CCCCl
InChIInChI=1S/C11H22ClNO4S/c1-10(2)9-13(7-5-11(14)17-3)18(15,16)8-4-6-12/h10H,4-9H2,1-3H3
InChIKeyWCTSXZMVXDJIEI-UHFFFAOYSA-N
XLogP1.47
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.82
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze methyl 3-[3-chloropropylsulfonyl(2-methylpropyl)amino]propanoate 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-[3-chloropropylsulfonyl(2,2,2-trifluoroethyl)amino]propanoate
CID 54877283
Methyl 3-[(3-chloro-2-methylpropyl)sulfonyl-(2,2,2-trifluoroethyl)amino]propanoate
CID 79585473
Methyl 3-[2-chloroethylsulfonyl(2,2,2-trifluoroethyl)amino]propanoate
CID 113985658
Methyl 3-[4-chlorobutylsulfonyl(2,2,2-trifluoroethyl)amino]propanoate
CID 116815358
Methyl 3-[ethyl-(3-methoxy-3-oxopropyl)sulfonylamino]propanoate
CID 54951257
Methyl 2-[ethyl-(3-methoxy-3-oxopropyl)sulfamoyl]propanoate
CID 54951676
Methyl 3-[ethyl-(2-methoxy-2-oxoethyl)sulfonylamino]propanoate
CID 54952414
Methyl 3-[(2-methoxy-2-oxoethyl)sulfonyl-methylamino]-2-methylpropanoate
CID 55007190
Methyl 3-[(1-methoxy-1-oxopropan-2-yl)sulfonyl-methylamino]-2-methylpropanoate
CID 55007237
Methyl 3-[(3-methoxy-3-oxopropyl)sulfonyl-methylamino]-2-methylpropanoate
CID 55007868
Methyl 3-[ethyl(propan-2-ylsulfonyl)amino]propanoate
CID 55029002
2-[(3-Methoxy-3-oxopropyl)-(2-methylpropyl)sulfamoyl]acetic acid
CID 60951198

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-chloropropylsulfonyl(2-methylpropyl)amino]propanoate?
The IUPAC name of methyl 3-[3-chloropropylsulfonyl(2-methylpropyl)amino]propanoate (CID 54877149) is methyl 3-[3-chloropropylsulfonyl(2-methylpropyl)amino]propanoate.
What is the SMILES notation for methyl 3-[3-chloropropylsulfonyl(2-methylpropyl)amino]propanoate?
The canonical SMILES for methyl 3-[3-chloropropylsulfonyl(2-methylpropyl)amino]propanoate is COC(=O)CCN(CC(C)C)S(=O)(=O)CCCCl.
What is the InChIKey of methyl 3-[3-chloropropylsulfonyl(2-methylpropyl)amino]propanoate?
The InChIKey is WCTSXZMVXDJIEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22ClNO4S/c1-10(2)9-13(7-5-11(14)17-3)18(15,16)8-4-6-12/h10H,4-9H2,1-3H3.
What are the key properties of methyl 3-[3-chloropropylsulfonyl(2-methylpropyl)amino]propanoate?
methyl 3-[3-chloropropylsulfonyl(2-methylpropyl)amino]propanoate has a molecular weight of 299.82 g/mol, XLogP of 1.47, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-chloropropylsulfonyl(2-methylpropyl)amino]propanoate is sourced from PubChem (CID 54877149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).