N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1,3-dioxoisoindole-5-sulfonamide

C19H20N2O6S — CID 56587276

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1,3-dioxoisoindole-5-sulfonamide
SMILESCOc1ccc(CCN(C)S(=O)(=O)c2ccc3c(c2)C(=O)NC3=O)cc1OC
InChIInChI=1S/C19H20N2O6S/c1-21(9-8-12-4-7-16(26-2)17(10-12)27-3)28(24,25)13-5-6-14-15(11-13)19(23)20-18(14)22/h4-7,10-11H,8-9H2,1-3H3,(H,20,22,23)
InChIKeyRJUABUOOJFBRAV-UHFFFAOYSA-N
MW404.44 g/mol
LogP1.45
Rot. Bonds7

About N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1,3-dioxoisoindole-5-sulfonamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1,3-dioxoisoindole-5-sulfonamide (PubChem CID 56587276) has the molecular formula C19H20N2O6S and a molecular weight of 404.44 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1,3-dioxoisoindole-5-sulfonamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1,3-dioxoisoindole-5-sulfonamide
PubChem CID56587276
Molecular FormulaC19H20N2O6S
Molecular Weight404.44 g/mol
Exact Mass404.10
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1,3-dioxoisoindole-5-sulfonamide
SMILESCOc1ccc(CCN(C)S(=O)(=O)c2ccc3c(c2)C(=O)NC3=O)cc1OC
InChIInChI=1S/C19H20N2O6S/c1-21(9-8-12-4-7-16(26-2)17(10-12)27-3)28(24,25)13-5-6-14-15(11-13)19(23)20-18(14)22/h4-7,10-11H,8-9H2,1-3H3,(H,20,22,23)
InChIKeyRJUABUOOJFBRAV-UHFFFAOYSA-N
XLogP1.45
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.44
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-1,3-dioxoisoindole-5-sulfonamide
CID 56561819
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methoxy-N-methyl-3-nitrobenzenesulfonamide
CID 26949005
N-[2-(3,4-dimethoxyphenyl)ethyl]-N,3-dimethyl-4-propan-2-yloxybenzenesulfonamide
CID 39631584
N-methyl-1,3-dioxo-N-[[4-(trifluoromethoxy)phenyl]methyl]isoindole-5-sulfonamide
CID 56561993
N-[2-(3,4-dimethoxyphenyl)ethyl]-N,2-dimethyl-5-nitrobenzenesulfonamide
CID 7510336
4-methoxy-1-N,3-N-dimethyl-1-N,3-N-bis(2-phenylethyl)benzene-1,3-disulfonamide
CID 141141198
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methoxy-N-methyl-3-(4-prop-2-enoylpiperazin-1-yl)benzenesulfonamide
CID 46088570
3-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methoxy-N-methylbenzenesulfonamide
CID 46088799
N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-4-methylsulfonylbenzenesulfonamide
CID 31534310
3,4-dimethoxy-N-methyl-N-(2-thiophen-2-ylethyl)benzenesulfonamide
CID 110733478
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methoxy-N-methyl-3-[4-(3-methylphenyl)sulfonylpiperazin-1-yl]benzenesulfonamide
CID 46088839
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[4-(2-ethylbutanoyl)piperazin-1-yl]-4-methoxy-N-methylbenzenesulfonamide
CID 46088653

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1,3-dioxoisoindole-5-sulfonamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1,3-dioxoisoindole-5-sulfonamide (CID 56587276) is N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1,3-dioxoisoindole-5-sulfonamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1,3-dioxoisoindole-5-sulfonamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1,3-dioxoisoindole-5-sulfonamide is COc1ccc(CCN(C)S(=O)(=O)c2ccc3c(c2)C(=O)NC3=O)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1,3-dioxoisoindole-5-sulfonamide?
The InChIKey is RJUABUOOJFBRAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O6S/c1-21(9-8-12-4-7-16(26-2)17(10-12)27-3)28(24,25)13-5-6-14-15(11-13)19(23)20-18(14)22/h4-7,10-11H,8-9H2,1-3H3,(H,20,22,23).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1,3-dioxoisoindole-5-sulfonamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1,3-dioxoisoindole-5-sulfonamide has a molecular weight of 404.44 g/mol, XLogP of 1.45, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1,3-dioxoisoindole-5-sulfonamide is sourced from PubChem (CID 56587276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).