ethyl 2-(3-chloropropylsulfonylamino)-4-methylpentanoate

C11H22ClNO4S — CID 163488373

IUPACethyl 2-(3-chloropropylsulfonylamino)-4-methylpentanoate
SMILESCCOC(=O)C(CC(C)C)NS(=O)(=O)CCCCl
InChIInChI=1S/C11H22ClNO4S/c1-4-17-11(14)10(8-9(2)3)13-18(15,16)7-5-6-12/h9-10,13H,4-8H2,1-3H3
InChIKeyCKMOQFWZGWLMJE-UHFFFAOYSA-N
MW299.82 g/mol
LogP1.51
Rot. Bonds9

About ethyl 2-(3-chloropropylsulfonylamino)-4-methylpentanoate

ethyl 2-(3-chloropropylsulfonylamino)-4-methylpentanoate (PubChem CID 163488373) has the molecular formula C11H22ClNO4S and a molecular weight of 299.82 g/mol. Its IUPAC name is ethyl 2-(3-chloropropylsulfonylamino)-4-methylpentanoate.

Molecular Properties

Compound Nameethyl 2-(3-chloropropylsulfonylamino)-4-methylpentanoate
PubChem CID163488373
Molecular FormulaC11H22ClNO4S
Molecular Weight299.82 g/mol
Exact Mass299.10
IUPAC Nameethyl 2-(3-chloropropylsulfonylamino)-4-methylpentanoate
SMILESCCOC(=O)C(CC(C)C)NS(=O)(=O)CCCCl
InChIInChI=1S/C11H22ClNO4S/c1-4-17-11(14)10(8-9(2)3)13-18(15,16)7-5-6-12/h9-10,13H,4-8H2,1-3H3
InChIKeyCKMOQFWZGWLMJE-UHFFFAOYSA-N
XLogP1.51
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.82
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-4-methyl-2-(propylsulfonylamino)pentanoic acid
CID 42256033
methyl 2-(2-methoxyethylsulfonylamino)-4-methylpentanoate
CID 55014263
methyl 2-(ethoxycarbonylsulfamoylamino)-4-methylpentanoate
CID 114465372
ethyl (2S)-2-(methoxycarbonylamino)-4-methylpentanoate
CID 89138775
methyl (2S)-3-amino-2-(butylsulfonylamino)propanoate
CID 10752421
ethyl 2-(3-methylbutylsulfonylamino)propanoate
CID 55259465
N-(1-chloro-4-methylpentan-2-yl)butane-1-sulfonamide
CID 65031040
methyl 3-amino-2-(butylsulfonylamino)propanoate
CID 19066399
methyl (2R)-2-(butylsulfonylamino)-3-hydroxypropanoate
CID 93038199
ethyl (2S)-2-formamido-4-methylpentanoate
CID 54441995
ethyl (2S)-2-[[4-(aminomethyl)phenyl]sulfonylamino]-4-methylpentanoate
CID 54513375
ethyl (Z,2R,5S)-5-(tert-butylsulfonylamino)-4-chloro-2,7-dimethyloct-3-enoate
CID 177493088

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-chloropropylsulfonylamino)-4-methylpentanoate?
The IUPAC name of ethyl 2-(3-chloropropylsulfonylamino)-4-methylpentanoate (CID 163488373) is ethyl 2-(3-chloropropylsulfonylamino)-4-methylpentanoate.
What is the SMILES notation for ethyl 2-(3-chloropropylsulfonylamino)-4-methylpentanoate?
The canonical SMILES for ethyl 2-(3-chloropropylsulfonylamino)-4-methylpentanoate is CCOC(=O)C(CC(C)C)NS(=O)(=O)CCCCl.
What is the InChIKey of ethyl 2-(3-chloropropylsulfonylamino)-4-methylpentanoate?
The InChIKey is CKMOQFWZGWLMJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22ClNO4S/c1-4-17-11(14)10(8-9(2)3)13-18(15,16)7-5-6-12/h9-10,13H,4-8H2,1-3H3.
What are the key properties of ethyl 2-(3-chloropropylsulfonylamino)-4-methylpentanoate?
ethyl 2-(3-chloropropylsulfonylamino)-4-methylpentanoate has a molecular weight of 299.82 g/mol, XLogP of 1.51, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-chloropropylsulfonylamino)-4-methylpentanoate is sourced from PubChem (CID 163488373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).