methyl 2-[1-(4-amino-2-chloroanilino)-1-oxopropan-2-yl]sulfonylacetate

C12H15ClN2O5S — CID 43618134

IUPACmethyl 2-[1-(4-amino-2-chloroanilino)-1-oxopropan-2-yl]sulfonylacetate
SMILESCOC(=O)CS(=O)(=O)C(C)C(=O)Nc1ccc(N)cc1Cl
InChIInChI=1S/C12H15ClN2O5S/c1-7(21(18,19)6-11(16)20-2)12(17)15-10-4-3-8(14)5-9(10)13/h3-5,7H,6,14H2,1-2H3,(H,15,17)
InChIKeyICPKBTNFQHRNCT-UHFFFAOYSA-N
MW334.78 g/mol
LogP0.84
Rot. Bonds5

About methyl 2-[1-(4-amino-2-chloroanilino)-1-oxopropan-2-yl]sulfonylacetate

methyl 2-[1-(4-amino-2-chloroanilino)-1-oxopropan-2-yl]sulfonylacetate (PubChem CID 43618134) has the molecular formula C12H15ClN2O5S and a molecular weight of 334.78 g/mol. Its IUPAC name is methyl 2-[1-(4-amino-2-chloroanilino)-1-oxopropan-2-yl]sulfonylacetate.

Molecular Properties

Compound Namemethyl 2-[1-(4-amino-2-chloroanilino)-1-oxopropan-2-yl]sulfonylacetate
PubChem CID43618134
Molecular FormulaC12H15ClN2O5S
Molecular Weight334.78 g/mol
Exact Mass334.04
IUPAC Namemethyl 2-[1-(4-amino-2-chloroanilino)-1-oxopropan-2-yl]sulfonylacetate
SMILESCOC(=O)CS(=O)(=O)C(C)C(=O)Nc1ccc(N)cc1Cl
InChIInChI=1S/C12H15ClN2O5S/c1-7(21(18,19)6-11(16)20-2)12(17)15-10-4-3-8(14)5-9(10)13/h3-5,7H,6,14H2,1-2H3,(H,15,17)
InChIKeyICPKBTNFQHRNCT-UHFFFAOYSA-N
XLogP0.84
TPSA115.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.78
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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CID 43382322
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N-(4-amino-2-chlorophenyl)-2-methoxypropanamide
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N-(4-amino-2-chlorophenyl)-2-butan-2-yloxypropanamide
CID 54943567
N-(4-amino-2-methylphenyl)-2-ethylsulfonylpropanamide
CID 43382336
N-(4-amino-2-methylphenyl)-2-(2-methylbutylsulfonyl)propanamide
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N-(4-amino-2-chlorophenyl)-2-(2-propoxyethoxy)propanamide
CID 63686885
N-(4-amino-2-methylphenyl)-2-(3-methoxypropylsulfonyl)propanamide
CID 63857920
ethyl 2-[1-(4-amino-2-chloroanilino)-1-oxopropan-2-yl]sulfanylacetate
CID 43618307
N-(4-amino-2-chlorophenyl)-2-[2-(2-methylpropoxy)ethoxy]propanamide
CID 106447019
N-(4-amino-2-chlorophenyl)-2-[2-methoxyethyl(methyl)amino]propanamide
CID 61429181
N-(4-amino-2-chlorophenyl)-2-(2-butoxyethoxy)propanamide
CID 43127117

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(4-amino-2-chloroanilino)-1-oxopropan-2-yl]sulfonylacetate?
The IUPAC name of methyl 2-[1-(4-amino-2-chloroanilino)-1-oxopropan-2-yl]sulfonylacetate (CID 43618134) is methyl 2-[1-(4-amino-2-chloroanilino)-1-oxopropan-2-yl]sulfonylacetate.
What is the SMILES notation for methyl 2-[1-(4-amino-2-chloroanilino)-1-oxopropan-2-yl]sulfonylacetate?
The canonical SMILES for methyl 2-[1-(4-amino-2-chloroanilino)-1-oxopropan-2-yl]sulfonylacetate is COC(=O)CS(=O)(=O)C(C)C(=O)Nc1ccc(N)cc1Cl.
What is the InChIKey of methyl 2-[1-(4-amino-2-chloroanilino)-1-oxopropan-2-yl]sulfonylacetate?
The InChIKey is ICPKBTNFQHRNCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O5S/c1-7(21(18,19)6-11(16)20-2)12(17)15-10-4-3-8(14)5-9(10)13/h3-5,7H,6,14H2,1-2H3,(H,15,17).
What are the key properties of methyl 2-[1-(4-amino-2-chloroanilino)-1-oxopropan-2-yl]sulfonylacetate?
methyl 2-[1-(4-amino-2-chloroanilino)-1-oxopropan-2-yl]sulfonylacetate has a molecular weight of 334.78 g/mol, XLogP of 0.84, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(4-amino-2-chloroanilino)-1-oxopropan-2-yl]sulfonylacetate is sourced from PubChem (CID 43618134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).