[2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 2-methyl-5-sulfamoylbenzoate

C19H21FN2O6S — CID 55373466

IUPAC[2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 2-methyl-5-sulfamoylbenzoate
SMILESCOc1ccc(CN(C)C(=O)COC(=O)c2cc(S(N)(=O)=O)ccc2C)cc1F
InChIInChI=1S/C19H21FN2O6S/c1-12-4-6-14(29(21,25)26)9-15(12)19(24)28-11-18(23)22(2)10-13-5-7-17(27-3)16(20)8-13/h4-9H,10-11H2,1-3H3,(H2,21,25,26)
InChIKeyHMYWCTDIPCLXKQ-UHFFFAOYSA-N
MW424.45 g/mol
LogP1.61
Rot. Bonds7

About [2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 2-methyl-5-sulfamoylbenzoate

[2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 2-methyl-5-sulfamoylbenzoate (PubChem CID 55373466) has the molecular formula C19H21FN2O6S and a molecular weight of 424.45 g/mol. Its IUPAC name is [2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 2-methyl-5-sulfamoylbenzoate.

Molecular Properties

Compound Name[2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 2-methyl-5-sulfamoylbenzoate
PubChem CID55373466
Molecular FormulaC19H21FN2O6S
Molecular Weight424.45 g/mol
Exact Mass424.11
IUPAC Name[2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 2-methyl-5-sulfamoylbenzoate
SMILESCOc1ccc(CN(C)C(=O)COC(=O)c2cc(S(N)(=O)=O)ccc2C)cc1F
InChIInChI=1S/C19H21FN2O6S/c1-12-4-6-14(29(21,25)26)9-15(12)19(24)28-11-18(23)22(2)10-13-5-7-17(27-3)16(20)8-13/h4-9H,10-11H2,1-3H3,(H2,21,25,26)
InChIKeyHMYWCTDIPCLXKQ-UHFFFAOYSA-N
XLogP1.61
TPSA116.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.45
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 5-(diethylsulfamoyl)-2-methylbenzoate
CID 55373207
[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-methyl-5-sulfamoylbenzoate
CID 43033076
[2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 55372315
[2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 4-methyl-3-nitrobenzoate
CID 18193667
[2-[(4-chlorophenyl)methyl-methylamino]-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate
CID 7849856
[2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate
CID 55372413
[2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl] 2-methyl-5-sulfamoylbenzoate
CID 42983952
[2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 4-ethoxy-3-methoxybenzoate
CID 55373143
[2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 18193527
2-(2-aminoethoxy)-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylacetamide
CID 79473063
[2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-acetamidonaphthalene-2-carboxylate
CID 38129364
[2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-[4-(diethylsulfamoyl)phenyl]propanoate
CID 55403519

Frequently Asked Questions

What is the IUPAC name of [2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 2-methyl-5-sulfamoylbenzoate?
The IUPAC name of [2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 2-methyl-5-sulfamoylbenzoate (CID 55373466) is [2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 2-methyl-5-sulfamoylbenzoate.
What is the SMILES notation for [2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 2-methyl-5-sulfamoylbenzoate?
The canonical SMILES for [2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 2-methyl-5-sulfamoylbenzoate is COc1ccc(CN(C)C(=O)COC(=O)c2cc(S(N)(=O)=O)ccc2C)cc1F.
What is the InChIKey of [2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 2-methyl-5-sulfamoylbenzoate?
The InChIKey is HMYWCTDIPCLXKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN2O6S/c1-12-4-6-14(29(21,25)26)9-15(12)19(24)28-11-18(23)22(2)10-13-5-7-17(27-3)16(20)8-13/h4-9H,10-11H2,1-3H3,(H2,21,25,26).
What are the key properties of [2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 2-methyl-5-sulfamoylbenzoate?
[2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 2-methyl-5-sulfamoylbenzoate has a molecular weight of 424.45 g/mol, XLogP of 1.61, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 2-methyl-5-sulfamoylbenzoate is sourced from PubChem (CID 55373466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).