[2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-oxoethyl] 5-sulfamoylthiophene-3-carboxylate

C18H22N2O7S2 — CID 24531127

IUPAC[2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-oxoethyl] 5-sulfamoylthiophene-3-carboxylate
SMILESCCN(Cc1ccc(OC)c(OC)c1)C(=O)COC(=O)c1csc(S(N)(=O)=O)c1
InChIInChI=1S/C18H22N2O7S2/c1-4-20(9-12-5-6-14(25-2)15(7-12)26-3)16(21)10-27-18(22)13-8-17(28-11-13)29(19,23)24/h5-8,11H,4,9-10H2,1-3H3,(H2,19,23,24)
InChIKeyPXDBKBDLIROICS-UHFFFAOYSA-N
MW442.52 g/mol
LogP1.62
Rot. Bonds9

About [2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-oxoethyl] 5-sulfamoylthiophene-3-carboxylate

[2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-oxoethyl] 5-sulfamoylthiophene-3-carboxylate (PubChem CID 24531127) has the molecular formula C18H22N2O7S2 and a molecular weight of 442.52 g/mol. Its IUPAC name is [2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-oxoethyl] 5-sulfamoylthiophene-3-carboxylate.

Molecular Properties

Compound Name[2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-oxoethyl] 5-sulfamoylthiophene-3-carboxylate
PubChem CID24531127
Molecular FormulaC18H22N2O7S2
Molecular Weight442.52 g/mol
Exact Mass442.09
IUPAC Name[2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-oxoethyl] 5-sulfamoylthiophene-3-carboxylate
SMILESCCN(Cc1ccc(OC)c(OC)c1)C(=O)COC(=O)c1csc(S(N)(=O)=O)c1
InChIInChI=1S/C18H22N2O7S2/c1-4-20(9-12-5-6-14(25-2)15(7-12)26-3)16(21)10-27-18(22)13-8-17(28-11-13)29(19,23)24/h5-8,11H,4,9-10H2,1-3H3,(H2,19,23,24)
InChIKeyPXDBKBDLIROICS-UHFFFAOYSA-N
XLogP1.62
TPSA125.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-oxoethyl] 3,5-difluorobenzoate
CID 8807783
[2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-oxoethyl] 3-methylbenzoate
CID 9290533
[2-[(4-ethylphenyl)methyl-methylamino]-2-oxoethyl] 5-sulfamoylthiophene-3-carboxylate
CID 18283523
[2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 9078972
[2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-oxoethyl] 2,3-dimethoxybenzoate
CID 9203431
[2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-oxoethyl] 2-phenoxyacetate
CID 9018288
N-[(3,4-dimethoxyphenyl)methyl]-N-ethylthiophene-3-carboxamide
CID 78808460
[2-[benzyl(ethyl)amino]-2-oxoethyl] 3-(dimethylsulfamoyl)-4-methoxybenzoate
CID 18267673
[2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-oxoethyl] 2-[(2-phenylacetyl)amino]benzoate
CID 27973396
N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-3-thiophen-3-ylpropanamide
CID 78808455
[2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-oxoethyl] 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate
CID 42040200
N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-4-(methylsulfonylmethyl)benzamide
CID 28546925

Frequently Asked Questions

What is the IUPAC name of [2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-oxoethyl] 5-sulfamoylthiophene-3-carboxylate?
The IUPAC name of [2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-oxoethyl] 5-sulfamoylthiophene-3-carboxylate (CID 24531127) is [2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-oxoethyl] 5-sulfamoylthiophene-3-carboxylate.
What is the SMILES notation for [2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-oxoethyl] 5-sulfamoylthiophene-3-carboxylate?
The canonical SMILES for [2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-oxoethyl] 5-sulfamoylthiophene-3-carboxylate is CCN(Cc1ccc(OC)c(OC)c1)C(=O)COC(=O)c1csc(S(N)(=O)=O)c1.
What is the InChIKey of [2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-oxoethyl] 5-sulfamoylthiophene-3-carboxylate?
The InChIKey is PXDBKBDLIROICS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O7S2/c1-4-20(9-12-5-6-14(25-2)15(7-12)26-3)16(21)10-27-18(22)13-8-17(28-11-13)29(19,23)24/h5-8,11H,4,9-10H2,1-3H3,(H2,19,23,24).
What are the key properties of [2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-oxoethyl] 5-sulfamoylthiophene-3-carboxylate?
[2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-oxoethyl] 5-sulfamoylthiophene-3-carboxylate has a molecular weight of 442.52 g/mol, XLogP of 1.62, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-oxoethyl] 5-sulfamoylthiophene-3-carboxylate is sourced from PubChem (CID 24531127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).