[2-[3-(diethylsulfamoyl)anilino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate

C22H25N3O5S2 — CID 3555120

IUPAC[2-[3-(diethylsulfamoyl)anilino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
SMILESCCN(CC)S(=O)(=O)c1cccc(NC(=O)COC(=O)CCc2nc3ccccc3s2)c1
InChIInChI=1S/C22H25N3O5S2/c1-3-25(4-2)32(28,29)17-9-7-8-16(14-17)23-20(26)15-30-22(27)13-12-21-24-18-10-5-6-11-19(18)31-21/h5-11,14H,3-4,12-13,15H2,1-2H3,(H,23,26)
InChIKeyFPOHSOOKIGKLGZ-UHFFFAOYSA-N
MW475.59 g/mol
LogP3.44
Rot. Bonds10

About [2-[3-(diethylsulfamoyl)anilino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate

[2-[3-(diethylsulfamoyl)anilino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate (PubChem CID 3555120) has the molecular formula C22H25N3O5S2 and a molecular weight of 475.59 g/mol. Its IUPAC name is [2-[3-(diethylsulfamoyl)anilino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate.

Molecular Properties

Compound Name[2-[3-(diethylsulfamoyl)anilino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
PubChem CID3555120
Molecular FormulaC22H25N3O5S2
Molecular Weight475.59 g/mol
Exact Mass475.12
IUPAC Name[2-[3-(diethylsulfamoyl)anilino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
SMILESCCN(CC)S(=O)(=O)c1cccc(NC(=O)COC(=O)CCc2nc3ccccc3s2)c1
InChIInChI=1S/C22H25N3O5S2/c1-3-25(4-2)32(28,29)17-9-7-8-16(14-17)23-20(26)15-30-22(27)13-12-21-24-18-10-5-6-11-19(18)31-21/h5-11,14H,3-4,12-13,15H2,1-2H3,(H,23,26)
InChIKeyFPOHSOOKIGKLGZ-UHFFFAOYSA-N
XLogP3.44
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.59
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-[3-(diethylsulfamoyl)anilino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate?
The IUPAC name of [2-[3-(diethylsulfamoyl)anilino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate (CID 3555120) is [2-[3-(diethylsulfamoyl)anilino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate.
What is the SMILES notation for [2-[3-(diethylsulfamoyl)anilino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate?
The canonical SMILES for [2-[3-(diethylsulfamoyl)anilino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate is CCN(CC)S(=O)(=O)c1cccc(NC(=O)COC(=O)CCc2nc3ccccc3s2)c1.
What is the InChIKey of [2-[3-(diethylsulfamoyl)anilino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate?
The InChIKey is FPOHSOOKIGKLGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O5S2/c1-3-25(4-2)32(28,29)17-9-7-8-16(14-17)23-20(26)15-30-22(27)13-12-21-24-18-10-5-6-11-19(18)31-21/h5-11,14H,3-4,12-13,15H2,1-2H3,(H,23,26).
What are the key properties of [2-[3-(diethylsulfamoyl)anilino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate?
[2-[3-(diethylsulfamoyl)anilino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate has a molecular weight of 475.59 g/mol, XLogP of 3.44, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(diethylsulfamoyl)anilino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate is sourced from PubChem (CID 3555120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).