ethyl 2-[(3-chloro-2-methylpropyl)sulfonyl-propylamino]acetate

C11H22ClNO4S — CID 79586231

IUPACethyl 2-[(3-chloro-2-methylpropyl)sulfonyl-propylamino]acetate
SMILESCCCN(CC(=O)OCC)S(=O)(=O)CC(C)CCl
InChIInChI=1S/C11H22ClNO4S/c1-4-6-13(8-11(14)17-5-2)18(15,16)9-10(3)7-12/h10H,4-9H2,1-3H3
InChIKeyZBLTYXYOKFEVSA-UHFFFAOYSA-N
MW299.82 g/mol
LogP1.47
Rot. Bonds9

About ethyl 2-[(3-chloro-2-methylpropyl)sulfonyl-propylamino]acetate

ethyl 2-[(3-chloro-2-methylpropyl)sulfonyl-propylamino]acetate (PubChem CID 79586231) has the molecular formula C11H22ClNO4S and a molecular weight of 299.82 g/mol. Its IUPAC name is ethyl 2-[(3-chloro-2-methylpropyl)sulfonyl-propylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[(3-chloro-2-methylpropyl)sulfonyl-propylamino]acetate
PubChem CID79586231
Molecular FormulaC11H22ClNO4S
Molecular Weight299.82 g/mol
Exact Mass299.10
IUPAC Nameethyl 2-[(3-chloro-2-methylpropyl)sulfonyl-propylamino]acetate
SMILESCCCN(CC(=O)OCC)S(=O)(=O)CC(C)CCl
InChIInChI=1S/C11H22ClNO4S/c1-4-6-13(8-11(14)17-5-2)18(15,16)9-10(3)7-12/h10H,4-9H2,1-3H3
InChIKeyZBLTYXYOKFEVSA-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 ethyl 2-[(3-chloro-2-methylpropyl)sulfonyl-propylamino]acetate 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

2-[butyl-(3-chloro-2-methylpropyl)sulfonylamino]acetamide
CID 79586100
2-[(3-chloro-2-methylpropyl)sulfonyl-propylamino]-N-propylacetamide
CID 79585925
2-[2-methoxypropylsulfonyl(propyl)amino]acetic acid
CID 122071284
methyl 3-[(3-chloro-2-methylpropyl)sulfonyl-methylamino]propanoate
CID 79585964
N-benzyl-3-chloro-2-methyl-N-propylpropane-1-sulfonamide
CID 79580738
ethyl 2-[2-methylpropyl(sulfamoyl)amino]acetate
CID 112685988
2-[(3-chloro-2-methylpropyl)sulfonyl-ethylamino]-N-ethylacetamide
CID 79585552
ethyl 2-[2-methoxyethylsulfamoyl(propyl)amino]acetate
CID 114816314
ethyl 2-[(4-bromophenyl)sulfonyl-propylamino]acetate
CID 60520900
2-[(3-cyclopentyloxy-2-methylpropyl)sulfonyl-propylamino]acetic acid
CID 122071257
ethyl 2-[[2-(difluoromethylsulfonyl)phenyl]sulfonyl-propylamino]acetate
CID 100675052
ethyl 2-[(4-tert-butylphenyl)sulfonyl-propylamino]acetate
CID 55855485

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3-chloro-2-methylpropyl)sulfonyl-propylamino]acetate?
The IUPAC name of ethyl 2-[(3-chloro-2-methylpropyl)sulfonyl-propylamino]acetate (CID 79586231) is ethyl 2-[(3-chloro-2-methylpropyl)sulfonyl-propylamino]acetate.
What is the SMILES notation for ethyl 2-[(3-chloro-2-methylpropyl)sulfonyl-propylamino]acetate?
The canonical SMILES for ethyl 2-[(3-chloro-2-methylpropyl)sulfonyl-propylamino]acetate is CCCN(CC(=O)OCC)S(=O)(=O)CC(C)CCl.
What is the InChIKey of ethyl 2-[(3-chloro-2-methylpropyl)sulfonyl-propylamino]acetate?
The InChIKey is ZBLTYXYOKFEVSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22ClNO4S/c1-4-6-13(8-11(14)17-5-2)18(15,16)9-10(3)7-12/h10H,4-9H2,1-3H3.
What are the key properties of ethyl 2-[(3-chloro-2-methylpropyl)sulfonyl-propylamino]acetate?
ethyl 2-[(3-chloro-2-methylpropyl)sulfonyl-propylamino]acetate 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 ethyl 2-[(3-chloro-2-methylpropyl)sulfonyl-propylamino]acetate is sourced from PubChem (CID 79586231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).