2-cyano-3-[3-(dimethoxymethyl)-2-methyl-4-methylsulfonylphenyl]-N,N-dimethyl-3-oxopropanamide

C17H22N2O6S — CID 142079598

IUPAC2-cyano-3-[3-(dimethoxymethyl)-2-methyl-4-methylsulfonylphenyl]-N,N-dimethyl-3-oxopropanamide
SMILESCOC(OC)c1c(S(C)(=O)=O)ccc(C(=O)C(C#N)C(=O)N(C)C)c1C
InChIInChI=1S/C17H22N2O6S/c1-10-11(15(20)12(9-18)16(21)19(2)3)7-8-13(26(6,22)23)14(10)17(24-4)25-5/h7-8,12,17H,1-6H3
InChIKeyVZZTUPNOZRWHED-UHFFFAOYSA-N
MW382.44 g/mol
LogP1.10
Rot. Bonds7

About 2-cyano-3-[3-(dimethoxymethyl)-2-methyl-4-methylsulfonylphenyl]-N,N-dimethyl-3-oxopropanamide

2-cyano-3-[3-(dimethoxymethyl)-2-methyl-4-methylsulfonylphenyl]-N,N-dimethyl-3-oxopropanamide (PubChem CID 142079598) has the molecular formula C17H22N2O6S and a molecular weight of 382.44 g/mol. Its IUPAC name is 2-cyano-3-[3-(dimethoxymethyl)-2-methyl-4-methylsulfonylphenyl]-N,N-dimethyl-3-oxopropanamide.

Molecular Properties

Compound Name2-cyano-3-[3-(dimethoxymethyl)-2-methyl-4-methylsulfonylphenyl]-N,N-dimethyl-3-oxopropanamide
PubChem CID142079598
Molecular FormulaC17H22N2O6S
Molecular Weight382.44 g/mol
Exact Mass382.12
IUPAC Name2-cyano-3-[3-(dimethoxymethyl)-2-methyl-4-methylsulfonylphenyl]-N,N-dimethyl-3-oxopropanamide
SMILESCOC(OC)c1c(S(C)(=O)=O)ccc(C(=O)C(C#N)C(=O)N(C)C)c1C
InChIInChI=1S/C17H22N2O6S/c1-10-11(15(20)12(9-18)16(21)19(2)3)7-8-13(26(6,22)23)14(10)17(24-4)25-5/h7-8,12,17H,1-6H3
InChIKeyVZZTUPNOZRWHED-UHFFFAOYSA-N
XLogP1.10
TPSA113.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-[3-(dimethoxymethyl)-2-methyl-4-methylsulfonylphenyl]-N,N-dimethyl-3-oxopropanamide?
The IUPAC name of 2-cyano-3-[3-(dimethoxymethyl)-2-methyl-4-methylsulfonylphenyl]-N,N-dimethyl-3-oxopropanamide (CID 142079598) is 2-cyano-3-[3-(dimethoxymethyl)-2-methyl-4-methylsulfonylphenyl]-N,N-dimethyl-3-oxopropanamide.
What is the SMILES notation for 2-cyano-3-[3-(dimethoxymethyl)-2-methyl-4-methylsulfonylphenyl]-N,N-dimethyl-3-oxopropanamide?
The canonical SMILES for 2-cyano-3-[3-(dimethoxymethyl)-2-methyl-4-methylsulfonylphenyl]-N,N-dimethyl-3-oxopropanamide is COC(OC)c1c(S(C)(=O)=O)ccc(C(=O)C(C#N)C(=O)N(C)C)c1C.
What is the InChIKey of 2-cyano-3-[3-(dimethoxymethyl)-2-methyl-4-methylsulfonylphenyl]-N,N-dimethyl-3-oxopropanamide?
The InChIKey is VZZTUPNOZRWHED-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O6S/c1-10-11(15(20)12(9-18)16(21)19(2)3)7-8-13(26(6,22)23)14(10)17(24-4)25-5/h7-8,12,17H,1-6H3.
What are the key properties of 2-cyano-3-[3-(dimethoxymethyl)-2-methyl-4-methylsulfonylphenyl]-N,N-dimethyl-3-oxopropanamide?
2-cyano-3-[3-(dimethoxymethyl)-2-methyl-4-methylsulfonylphenyl]-N,N-dimethyl-3-oxopropanamide has a molecular weight of 382.44 g/mol, XLogP of 1.10, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-[3-(dimethoxymethyl)-2-methyl-4-methylsulfonylphenyl]-N,N-dimethyl-3-oxopropanamide is sourced from PubChem (CID 142079598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).