N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-2-(4-fluorophenyl)sulfonylacetamide

C21H15FN2O4S2 — CID 135732206

IUPACN-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-2-(4-fluorophenyl)sulfonylacetamide
SMILESO=C(CS(=O)(=O)c1ccc(F)cc1)Nc1ccc(O)c(-c2nc3ccccc3s2)c1
InChIInChI=1S/C21H15FN2O4S2/c22-13-5-8-15(9-6-13)30(27,28)12-20(26)23-14-7-10-18(25)16(11-14)21-24-17-3-1-2-4-19(17)29-21/h1-11,25H,12H2,(H,23,26)
InChIKeyHDACAMQNTJAKNH-UHFFFAOYSA-N
MW442.49 g/mol
LogP4.22
Rot. Bonds5

About N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-2-(4-fluorophenyl)sulfonylacetamide

N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-2-(4-fluorophenyl)sulfonylacetamide (PubChem CID 135732206) has the molecular formula C21H15FN2O4S2 and a molecular weight of 442.49 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-2-(4-fluorophenyl)sulfonylacetamide.

Molecular Properties

Compound NameN-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-2-(4-fluorophenyl)sulfonylacetamide
PubChem CID135732206
Molecular FormulaC21H15FN2O4S2
Molecular Weight442.49 g/mol
Exact Mass442.05
IUPAC NameN-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-2-(4-fluorophenyl)sulfonylacetamide
SMILESO=C(CS(=O)(=O)c1ccc(F)cc1)Nc1ccc(O)c(-c2nc3ccccc3s2)c1
InChIInChI=1S/C21H15FN2O4S2/c22-13-5-8-15(9-6-13)30(27,28)12-20(26)23-14-7-10-18(25)16(11-14)21-24-17-3-1-2-4-19(17)29-21/h1-11,25H,12H2,(H,23,26)
InChIKeyHDACAMQNTJAKNH-UHFFFAOYSA-N
XLogP4.22
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.49
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-2-(4-ethylsulfonylphenyl)acetamide
CID 135760548
N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-2-hydroxyacetamide
CID 136679112
N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-3,3-dimethylbutanamide
CID 136948201
N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]pentanamide
CID 135591872
N-[3-(1,3-benzothiazol-2-yl)phenyl]-3-(4-fluorophenyl)sulfonylpropanamide
CID 16799530
N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-3-(4-chlorophenyl)sulfonylpropanamide
CID 135732201
N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-2-fluorobenzamide
CID 1103996
N-[2-[3-(1,3-benzothiazol-2-yl)-4-hydroxyanilino]-2-oxoethanethioyl]-4-fluorobenzamide
CID 135799721
N-[2-(1,3-benzothiazol-2-yl)phenyl]-4-(4-fluorophenyl)sulfonylbutanamide
CID 18585984
N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-2-benzylsulfanylacetamide
CID 136637994
N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 136623743
N-(4-fluorophenyl)-2-(4-fluorophenyl)sulfonylacetamide
CID 7544878

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-2-(4-fluorophenyl)sulfonylacetamide?
The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-2-(4-fluorophenyl)sulfonylacetamide (CID 135732206) is N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-2-(4-fluorophenyl)sulfonylacetamide.
What is the SMILES notation for N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-2-(4-fluorophenyl)sulfonylacetamide?
The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-2-(4-fluorophenyl)sulfonylacetamide is O=C(CS(=O)(=O)c1ccc(F)cc1)Nc1ccc(O)c(-c2nc3ccccc3s2)c1.
What is the InChIKey of N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-2-(4-fluorophenyl)sulfonylacetamide?
The InChIKey is HDACAMQNTJAKNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15FN2O4S2/c22-13-5-8-15(9-6-13)30(27,28)12-20(26)23-14-7-10-18(25)16(11-14)21-24-17-3-1-2-4-19(17)29-21/h1-11,25H,12H2,(H,23,26).
What are the key properties of N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-2-(4-fluorophenyl)sulfonylacetamide?
N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-2-(4-fluorophenyl)sulfonylacetamide has a molecular weight of 442.49 g/mol, XLogP of 4.22, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-2-(4-fluorophenyl)sulfonylacetamide is sourced from PubChem (CID 135732206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).