[2-[3-(diethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate

C23H27N3O5S2 — CID 4011853

IUPAC[2-[3-(diethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
SMILESCCN(CC)S(=O)(=O)c1cc(NC(=O)COC(=O)CCc2nc3ccccc3s2)ccc1C
InChIInChI=1S/C23H27N3O5S2/c1-4-26(5-2)33(29,30)20-14-17(11-10-16(20)3)24-21(27)15-31-23(28)13-12-22-25-18-8-6-7-9-19(18)32-22/h6-11,14H,4-5,12-13,15H2,1-3H3,(H,24,27)
InChIKeyZYXJPUFZBZVUQR-UHFFFAOYSA-N
MW489.62 g/mol
LogP3.75
Rot. Bonds10

About [2-[3-(diethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate

[2-[3-(diethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate (PubChem CID 4011853) has the molecular formula C23H27N3O5S2 and a molecular weight of 489.62 g/mol. Its IUPAC name is [2-[3-(diethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate.

Molecular Properties

Compound Name[2-[3-(diethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
PubChem CID4011853
Molecular FormulaC23H27N3O5S2
Molecular Weight489.62 g/mol
Exact Mass489.14
IUPAC Name[2-[3-(diethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
SMILESCCN(CC)S(=O)(=O)c1cc(NC(=O)COC(=O)CCc2nc3ccccc3s2)ccc1C
InChIInChI=1S/C23H27N3O5S2/c1-4-26(5-2)33(29,30)20-14-17(11-10-16(20)3)24-21(27)15-31-23(28)13-12-22-25-18-8-6-7-9-19(18)32-22/h6-11,14H,4-5,12-13,15H2,1-3H3,(H,24,27)
InChIKeyZYXJPUFZBZVUQR-UHFFFAOYSA-N
XLogP3.75
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.62
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-(benzenesulfonyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]piperidine-4-carboxamide
CID 25187406
2-{2-[4-(6-Methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethoxy}acetic acid
CID 2811038
N-(2-methyl-1,3-benzothiazol-6-yl)-3-morpholin-4-ylsulfonylbenzamide
CID 4853292
N-(2-methyl-1,3-benzothiazol-6-yl)-4-(4-morpholinylsulfonyl)benzamide
CID 1356021
[2-(4-Morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 2087430
[2-[3-(Diethylsulfamoyl)anilino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 3555120
[2-oxo-2-(3-sulfamoylanilino)ethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 5977849
[2-(4-Acetamidoanilino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 2364121
Benzo[d]thiazol-2-ylmethyl 1-(1,1-dioxidobenzo[d]isothiazol-3-yl)piperidine-4-carboxylate
CID 2570816
[2-[3-(Dimethylsulfamoyl)anilino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 3256448
[2-(3-Morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 4607406
4-methyl-N-(2-methyl-1,3-benzothiazol-6-yl)-3-morpholin-4-ylsulfonylbenzamide
CID 4853062

Frequently Asked Questions

What is the IUPAC name of [2-[3-(diethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate?
The IUPAC name of [2-[3-(diethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate (CID 4011853) is [2-[3-(diethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate.
What is the SMILES notation for [2-[3-(diethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate?
The canonical SMILES for [2-[3-(diethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate is CCN(CC)S(=O)(=O)c1cc(NC(=O)COC(=O)CCc2nc3ccccc3s2)ccc1C.
What is the InChIKey of [2-[3-(diethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate?
The InChIKey is ZYXJPUFZBZVUQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O5S2/c1-4-26(5-2)33(29,30)20-14-17(11-10-16(20)3)24-21(27)15-31-23(28)13-12-22-25-18-8-6-7-9-19(18)32-22/h6-11,14H,4-5,12-13,15H2,1-3H3,(H,24,27).
What are the key properties of [2-[3-(diethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate?
[2-[3-(diethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate has a molecular weight of 489.62 g/mol, XLogP of 3.75, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(diethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate is sourced from PubChem (CID 4011853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).