2-[[(2E)-2-(2,4-dichlorophenyl)-2-methoxyiminoethyl]-methylsulfonylamino]-3-hydroxybutanamide

C14H19Cl2N3O5S — CID 142637549

IUPAC2-[[(2E)-2-(2,4-dichlorophenyl)-2-methoxyiminoethyl]-methylsulfonylamino]-3-hydroxybutanamide
SMILESCO/N=C(/CN(C(C(N)=O)C(C)O)S(C)(=O)=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C14H19Cl2N3O5S/c1-8(20)13(14(17)21)19(25(3,22)23)7-12(18-24-2)10-5-4-9(15)6-11(10)16/h4-6,8,13,20H,7H2,1-3H3,(H2,17,21)/b18-12-
InChIKeyXJDXPBOFUIXMDC-PDGQHHTCSA-N
MW412.30 g/mol
LogP0.84
Rot. Bonds8

About 2-[[(2E)-2-(2,4-dichlorophenyl)-2-methoxyiminoethyl]-methylsulfonylamino]-3-hydroxybutanamide

2-[[(2E)-2-(2,4-dichlorophenyl)-2-methoxyiminoethyl]-methylsulfonylamino]-3-hydroxybutanamide (PubChem CID 142637549) has the molecular formula C14H19Cl2N3O5S and a molecular weight of 412.30 g/mol. Its IUPAC name is 2-[[(2E)-2-(2,4-dichlorophenyl)-2-methoxyiminoethyl]-methylsulfonylamino]-3-hydroxybutanamide.

Molecular Properties

Compound Name2-[[(2E)-2-(2,4-dichlorophenyl)-2-methoxyiminoethyl]-methylsulfonylamino]-3-hydroxybutanamide
PubChem CID142637549
Molecular FormulaC14H19Cl2N3O5S
Molecular Weight412.30 g/mol
Exact Mass411.04
IUPAC Name2-[[(2E)-2-(2,4-dichlorophenyl)-2-methoxyiminoethyl]-methylsulfonylamino]-3-hydroxybutanamide
SMILESCO/N=C(/CN(C(C(N)=O)C(C)O)S(C)(=O)=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C14H19Cl2N3O5S/c1-8(20)13(14(17)21)19(25(3,22)23)7-12(18-24-2)10-5-4-9(15)6-11(10)16/h4-6,8,13,20H,7H2,1-3H3,(H2,17,21)/b18-12-
InChIKeyXJDXPBOFUIXMDC-PDGQHHTCSA-N
XLogP0.84
TPSA122.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.30
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-(2,4-dichlorophenyl)-2-methoxyiminoethyl]-2-(methanesulfonamido)-4-methylpentanamide
CID 142627826
[(2S)-1-amino-1-oxopropan-2-yl] 2,4-dichlorobenzoate
CID 7508328
N-[2-(2,4-dichlorophenyl)-2-methoxyiminoethyl]-2-(methanesulfonamido)pentanethioamide
CID 142627828
1-(2,4-dichlorophenyl)-2-[1-methoxypropan-2-yl(methyl)amino]ethanone
CID 54946377
(NZ)-N-[1-(2,4-dichlorophenyl)-2-methoxyethylidene]hydroxylamine
CID 172562930
1-(2,4-dichlorophenyl)-3-methylsulfonylpropan-1-one
CID 114969550
1-(2,4-dichlorophenyl)-2-(2-methylpropylsulfonyl)ethanone
CID 64641436
N-[5-chloro-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-methylsulfonylpropanamide
CID 104521819
2-[1-cyclopropylethyl(methyl)amino]-1-(2,4-dichlorophenyl)ethanone
CID 43796704
[(2S,4Z)-1-bromo-4-methoxyimino-3-methylbutan-2-yl] 2,4-dichlorobenzoate
CID 172919351
1-(2,4-dichlorophenyl)-2-hydroxy-3-methylbutan-1-one
CID 130517010
[2-(2,4-dichlorophenyl)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 1217650

Frequently Asked Questions

What is the IUPAC name of 2-[[(2E)-2-(2,4-dichlorophenyl)-2-methoxyiminoethyl]-methylsulfonylamino]-3-hydroxybutanamide?
The IUPAC name of 2-[[(2E)-2-(2,4-dichlorophenyl)-2-methoxyiminoethyl]-methylsulfonylamino]-3-hydroxybutanamide (CID 142637549) is 2-[[(2E)-2-(2,4-dichlorophenyl)-2-methoxyiminoethyl]-methylsulfonylamino]-3-hydroxybutanamide.
What is the SMILES notation for 2-[[(2E)-2-(2,4-dichlorophenyl)-2-methoxyiminoethyl]-methylsulfonylamino]-3-hydroxybutanamide?
The canonical SMILES for 2-[[(2E)-2-(2,4-dichlorophenyl)-2-methoxyiminoethyl]-methylsulfonylamino]-3-hydroxybutanamide is CO/N=C(/CN(C(C(N)=O)C(C)O)S(C)(=O)=O)c1ccc(Cl)cc1Cl.
What is the InChIKey of 2-[[(2E)-2-(2,4-dichlorophenyl)-2-methoxyiminoethyl]-methylsulfonylamino]-3-hydroxybutanamide?
The InChIKey is XJDXPBOFUIXMDC-PDGQHHTCSA-N. The full InChI is InChI=1S/C14H19Cl2N3O5S/c1-8(20)13(14(17)21)19(25(3,22)23)7-12(18-24-2)10-5-4-9(15)6-11(10)16/h4-6,8,13,20H,7H2,1-3H3,(H2,17,21)/b18-12-.
What are the key properties of 2-[[(2E)-2-(2,4-dichlorophenyl)-2-methoxyiminoethyl]-methylsulfonylamino]-3-hydroxybutanamide?
2-[[(2E)-2-(2,4-dichlorophenyl)-2-methoxyiminoethyl]-methylsulfonylamino]-3-hydroxybutanamide has a molecular weight of 412.30 g/mol, XLogP of 0.84, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2E)-2-(2,4-dichlorophenyl)-2-methoxyiminoethyl]-methylsulfonylamino]-3-hydroxybutanamide is sourced from PubChem (CID 142637549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).