methyl 2-chloro-3-[(3,4-dimethylphenyl)sulfonylamino]propanoate

C12H16ClNO4S — CID 103493569

IUPACmethyl 2-chloro-3-[(3,4-dimethylphenyl)sulfonylamino]propanoate
SMILESCOC(=O)C(Cl)CNS(=O)(=O)c1ccc(C)c(C)c1
InChIInChI=1S/C12H16ClNO4S/c1-8-4-5-10(6-9(8)2)19(16,17)14-7-11(13)12(15)18-3/h4-6,11,14H,7H2,1-3H3
InChIKeyOEYXBGYFFVPRTP-UHFFFAOYSA-N
MW305.78 g/mol
LogP1.36
Rot. Bonds5

About methyl 2-chloro-3-[(3,4-dimethylphenyl)sulfonylamino]propanoate

methyl 2-chloro-3-[(3,4-dimethylphenyl)sulfonylamino]propanoate (PubChem CID 103493569) has the molecular formula C12H16ClNO4S and a molecular weight of 305.78 g/mol. Its IUPAC name is methyl 2-chloro-3-[(3,4-dimethylphenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Namemethyl 2-chloro-3-[(3,4-dimethylphenyl)sulfonylamino]propanoate
PubChem CID103493569
Molecular FormulaC12H16ClNO4S
Molecular Weight305.78 g/mol
Exact Mass305.05
IUPAC Namemethyl 2-chloro-3-[(3,4-dimethylphenyl)sulfonylamino]propanoate
SMILESCOC(=O)C(Cl)CNS(=O)(=O)c1ccc(C)c(C)c1
InChIInChI=1S/C12H16ClNO4S/c1-8-4-5-10(6-9(8)2)19(16,17)14-7-11(13)12(15)18-3/h4-6,11,14H,7H2,1-3H3
InChIKeyOEYXBGYFFVPRTP-UHFFFAOYSA-N
XLogP1.36
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.78
LogP ≤ 51.36
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

methyl 2-chloro-3-[(3,4-difluorophenyl)sulfonylamino]propanoate
CID 103493543
methyl 2-chloro-3-(2,3-dihydro-1H-inden-5-ylsulfonylamino)propanoate
CID 103493556
3-[(3,4-dimethylphenyl)sulfonylamino]-2-hydroxypropanamide
CID 106169276
N-[2-[(3,4-dimethylphenyl)sulfonylamino]ethyl]-3,4-dimethylbenzenesulfonamide
CID 30170531
N-(2-ethylbutyl)-3,4-dimethylbenzenesulfonamide
CID 84512808
methyl 2-chloro-3-[(5-fluoro-3-pyridinyl)sulfonylamino]propanoate
CID 103493492
3,4-dimethyl-N-[2-(methylamino)propyl]benzenesulfonamide;hydrochloride
CID 120824457
propan-2-yl 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 43010505
N-[2-hydroxy-2-(4-propan-2-ylphenyl)ethyl]-3,4-dimethylbenzenesulfonamide
CID 110279875
2-[[(4-methoxy-3-methylphenyl)sulfonylamino]methyl]butanoic acid
CID 65222500
N-(3-methoxypropyl)-3,4-dimethylbenzenesulfonamide
CID 2095776
N-(4-bromo-2-methylbutyl)-3,4-dimethylbenzenesulfonamide
CID 114295021

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-3-[(3,4-dimethylphenyl)sulfonylamino]propanoate?
The IUPAC name of methyl 2-chloro-3-[(3,4-dimethylphenyl)sulfonylamino]propanoate (CID 103493569) is methyl 2-chloro-3-[(3,4-dimethylphenyl)sulfonylamino]propanoate.
What is the SMILES notation for methyl 2-chloro-3-[(3,4-dimethylphenyl)sulfonylamino]propanoate?
The canonical SMILES for methyl 2-chloro-3-[(3,4-dimethylphenyl)sulfonylamino]propanoate is COC(=O)C(Cl)CNS(=O)(=O)c1ccc(C)c(C)c1.
What is the InChIKey of methyl 2-chloro-3-[(3,4-dimethylphenyl)sulfonylamino]propanoate?
The InChIKey is OEYXBGYFFVPRTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO4S/c1-8-4-5-10(6-9(8)2)19(16,17)14-7-11(13)12(15)18-3/h4-6,11,14H,7H2,1-3H3.
What are the key properties of methyl 2-chloro-3-[(3,4-dimethylphenyl)sulfonylamino]propanoate?
methyl 2-chloro-3-[(3,4-dimethylphenyl)sulfonylamino]propanoate has a molecular weight of 305.78 g/mol, XLogP of 1.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-3-[(3,4-dimethylphenyl)sulfonylamino]propanoate is sourced from PubChem (CID 103493569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).