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

C20H21N3O5S2 — CID 3256448

IUPAC[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
SMILESCN(C)S(=O)(=O)c1cccc(NC(=O)COC(=O)CCc2nc3ccccc3s2)c1
InChIInChI=1S/C20H21N3O5S2/c1-23(2)30(26,27)15-7-5-6-14(12-15)21-18(24)13-28-20(25)11-10-19-22-16-8-3-4-9-17(16)29-19/h3-9,12H,10-11,13H2,1-2H3,(H,21,24)
InChIKeyHEXBFPZSNLBCAK-UHFFFAOYSA-N
MW447.54 g/mol
LogP2.66
Rot. Bonds8

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

[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate (PubChem CID 3256448) has the molecular formula C20H21N3O5S2 and a molecular weight of 447.54 g/mol. Its IUPAC name is [2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate.

Molecular Properties

Compound Name[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
PubChem CID3256448
Molecular FormulaC20H21N3O5S2
Molecular Weight447.54 g/mol
Exact Mass447.09
IUPAC Name[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
SMILESCN(C)S(=O)(=O)c1cccc(NC(=O)COC(=O)CCc2nc3ccccc3s2)c1
InChIInChI=1S/C20H21N3O5S2/c1-23(2)30(26,27)15-7-5-6-14(12-15)21-18(24)13-28-20(25)11-10-19-22-16-8-3-4-9-17(16)29-19/h3-9,12H,10-11,13H2,1-2H3,(H,21,24)
InChIKeyHEXBFPZSNLBCAK-UHFFFAOYSA-N
XLogP2.66
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate?
The IUPAC name of [2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate (CID 3256448) is [2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate.
What is the SMILES notation for [2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate?
The canonical SMILES for [2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate is CN(C)S(=O)(=O)c1cccc(NC(=O)COC(=O)CCc2nc3ccccc3s2)c1.
What is the InChIKey of [2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate?
The InChIKey is HEXBFPZSNLBCAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O5S2/c1-23(2)30(26,27)15-7-5-6-14(12-15)21-18(24)13-28-20(25)11-10-19-22-16-8-3-4-9-17(16)29-19/h3-9,12H,10-11,13H2,1-2H3,(H,21,24).
What are the key properties of [2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate?
[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate has a molecular weight of 447.54 g/mol, XLogP of 2.66, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate is sourced from PubChem (CID 3256448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).