methyl 2-[(5-chloro-2-methylphenyl)sulfonyl-ethylamino]acetate

C12H16ClNO4S — CID 54979246

IUPACmethyl 2-[(5-chloro-2-methylphenyl)sulfonyl-ethylamino]acetate
SMILESCCN(CC(=O)OC)S(=O)(=O)c1cc(Cl)ccc1C
InChIInChI=1S/C12H16ClNO4S/c1-4-14(8-12(15)18-3)19(16,17)11-7-10(13)6-5-9(11)2/h5-7H,4,8H2,1-3H3
InChIKeyVVEVYVQANCJBRY-UHFFFAOYSA-N
MW305.78 g/mol
LogP1.83
Rot. Bonds5

About methyl 2-[(5-chloro-2-methylphenyl)sulfonyl-ethylamino]acetate

methyl 2-[(5-chloro-2-methylphenyl)sulfonyl-ethylamino]acetate (PubChem CID 54979246) has the molecular formula C12H16ClNO4S and a molecular weight of 305.78 g/mol. Its IUPAC name is methyl 2-[(5-chloro-2-methylphenyl)sulfonyl-ethylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[(5-chloro-2-methylphenyl)sulfonyl-ethylamino]acetate
PubChem CID54979246
Molecular FormulaC12H16ClNO4S
Molecular Weight305.78 g/mol
Exact Mass305.05
IUPAC Namemethyl 2-[(5-chloro-2-methylphenyl)sulfonyl-ethylamino]acetate
SMILESCCN(CC(=O)OC)S(=O)(=O)c1cc(Cl)ccc1C
InChIInChI=1S/C12H16ClNO4S/c1-4-14(8-12(15)18-3)19(16,17)11-7-10(13)6-5-9(11)2/h5-7H,4,8H2,1-3H3
InChIKeyVVEVYVQANCJBRY-UHFFFAOYSA-N
XLogP1.83
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.78
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[(2-amino-4-chlorophenyl)sulfonyl-ethylamino]acetate
CID 54998458
methyl 2-[ethyl-(2-fluorophenyl)sulfonylamino]acetate
CID 61384024
ethyl 2-[(5-bromo-2-methylphenyl)sulfonyl-ethylamino]acetate
CID 61012540
methyl 2-[(2-amino-4-methylphenyl)sulfonyl-ethylamino]acetate
CID 54998555
methyl 2-[(3-chloro-2-fluorophenyl)sulfonyl-ethylamino]acetate
CID 54979377
(4-chlorophenyl) 3-(diethylsulfamoyl)-4-methylbenzoate
CID 1381664
2-[(2-amino-5-chlorophenyl)sulfonyl-ethylamino]acetamide
CID 103101046
methyl 2-[(2-bromo-4-fluorophenyl)sulfonyl-ethylamino]acetate
CID 61384576
N-tert-butyl-2-[(2,5-dichlorophenyl)sulfonyl-ethylamino]acetamide
CID 2506680
2-[(2-amino-5-chlorophenyl)sulfonyl-ethylamino]-N-methylacetamide
CID 54888765
N-(4-chloro-2-fluorophenyl)-3-(diethylsulfamoyl)-4-methylbenzamide
CID 26409898
2-(4-chlorophenyl)-N-[3-(diethylsulfamoyl)-4-methylphenyl]acetamide
CID 7689008

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5-chloro-2-methylphenyl)sulfonyl-ethylamino]acetate?
The IUPAC name of methyl 2-[(5-chloro-2-methylphenyl)sulfonyl-ethylamino]acetate (CID 54979246) is methyl 2-[(5-chloro-2-methylphenyl)sulfonyl-ethylamino]acetate.
What is the SMILES notation for methyl 2-[(5-chloro-2-methylphenyl)sulfonyl-ethylamino]acetate?
The canonical SMILES for methyl 2-[(5-chloro-2-methylphenyl)sulfonyl-ethylamino]acetate is CCN(CC(=O)OC)S(=O)(=O)c1cc(Cl)ccc1C.
What is the InChIKey of methyl 2-[(5-chloro-2-methylphenyl)sulfonyl-ethylamino]acetate?
The InChIKey is VVEVYVQANCJBRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO4S/c1-4-14(8-12(15)18-3)19(16,17)11-7-10(13)6-5-9(11)2/h5-7H,4,8H2,1-3H3.
What are the key properties of methyl 2-[(5-chloro-2-methylphenyl)sulfonyl-ethylamino]acetate?
methyl 2-[(5-chloro-2-methylphenyl)sulfonyl-ethylamino]acetate has a molecular weight of 305.78 g/mol, XLogP of 1.83, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5-chloro-2-methylphenyl)sulfonyl-ethylamino]acetate is sourced from PubChem (CID 54979246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).