[3-[acetyl(methyl)amino]-2,6-dichlorophenyl]methyl methanesulfonate;isoindole-1,3-dione

C19H18Cl2N2O6S — CID 18704938

IUPAC[3-[acetyl(methyl)amino]-2,6-dichlorophenyl]methyl methanesulfonate;isoindole-1,3-dione
SMILESCC(=O)N(C)c1ccc(Cl)c(COS(C)(=O)=O)c1Cl.O=C1NC(=O)c2ccccc21
InChIInChI=1S/C11H13Cl2NO4S.C8H5NO2/c1-7(15)14(2)10-5-4-9(12)8(11(10)13)6-18-19(3,16)17;10-7-5-3-1-2-4-6(5)8(11)9-7/h4-5H,6H2,1-3H3;1-4H,(H,9,10,11)
InChIKeyCLRITFINJYPKQS-UHFFFAOYSA-N
MW473.33 g/mol
LogP3.02
Rot. Bonds4

About [3-[acetyl(methyl)amino]-2,6-dichlorophenyl]methyl methanesulfonate;isoindole-1,3-dione

[3-[acetyl(methyl)amino]-2,6-dichlorophenyl]methyl methanesulfonate;isoindole-1,3-dione (PubChem CID 18704938) has the molecular formula C19H18Cl2N2O6S and a molecular weight of 473.33 g/mol. Its IUPAC name is [3-[acetyl(methyl)amino]-2,6-dichlorophenyl]methyl methanesulfonate;isoindole-1,3-dione.

Molecular Properties

Compound Name[3-[acetyl(methyl)amino]-2,6-dichlorophenyl]methyl methanesulfonate;isoindole-1,3-dione
PubChem CID18704938
Molecular FormulaC19H18Cl2N2O6S
Molecular Weight473.33 g/mol
Exact Mass472.03
IUPAC Name[3-[acetyl(methyl)amino]-2,6-dichlorophenyl]methyl methanesulfonate;isoindole-1,3-dione
SMILESCC(=O)N(C)c1ccc(Cl)c(COS(C)(=O)=O)c1Cl.O=C1NC(=O)c2ccccc21
InChIInChI=1S/C11H13Cl2NO4S.C8H5NO2/c1-7(15)14(2)10-5-4-9(12)8(11(10)13)6-18-19(3,16)17;10-7-5-3-1-2-4-6(5)8(11)9-7/h4-5H,6H2,1-3H3;1-4H,(H,9,10,11)
InChIKeyCLRITFINJYPKQS-UHFFFAOYSA-N
XLogP3.02
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.33
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[acetyl(methyl)amino]-2,6-dichlorophenyl]methyl methanesulfonate;isoindole-1,3-dione?
The IUPAC name of [3-[acetyl(methyl)amino]-2,6-dichlorophenyl]methyl methanesulfonate;isoindole-1,3-dione (CID 18704938) is [3-[acetyl(methyl)amino]-2,6-dichlorophenyl]methyl methanesulfonate;isoindole-1,3-dione.
What is the SMILES notation for [3-[acetyl(methyl)amino]-2,6-dichlorophenyl]methyl methanesulfonate;isoindole-1,3-dione?
The canonical SMILES for [3-[acetyl(methyl)amino]-2,6-dichlorophenyl]methyl methanesulfonate;isoindole-1,3-dione is CC(=O)N(C)c1ccc(Cl)c(COS(C)(=O)=O)c1Cl.O=C1NC(=O)c2ccccc21.
What is the InChIKey of [3-[acetyl(methyl)amino]-2,6-dichlorophenyl]methyl methanesulfonate;isoindole-1,3-dione?
The InChIKey is CLRITFINJYPKQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13Cl2NO4S.C8H5NO2/c1-7(15)14(2)10-5-4-9(12)8(11(10)13)6-18-19(3,16)17;10-7-5-3-1-2-4-6(5)8(11)9-7/h4-5H,6H2,1-3H3;1-4H,(H,9,10,11).
What are the key properties of [3-[acetyl(methyl)amino]-2,6-dichlorophenyl]methyl methanesulfonate;isoindole-1,3-dione?
[3-[acetyl(methyl)amino]-2,6-dichlorophenyl]methyl methanesulfonate;isoindole-1,3-dione has a molecular weight of 473.33 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[acetyl(methyl)amino]-2,6-dichlorophenyl]methyl methanesulfonate;isoindole-1,3-dione is sourced from PubChem (CID 18704938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).