4-(4-fluorophenyl)sulfonyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)butanamide

C18H17FN2O5S3 — CID 18585976

IUPAC4-(4-fluorophenyl)sulfonyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)butanamide
SMILESCS(=O)(=O)c1ccc2nc(NC(=O)CCCS(=O)(=O)c3ccc(F)cc3)sc2c1
InChIInChI=1S/C18H17FN2O5S3/c1-28(23,24)14-8-9-15-16(11-14)27-18(20-15)21-17(22)3-2-10-29(25,26)13-6-4-12(19)5-7-13/h4-9,11H,2-3,10H2,1H3,(H,20,21,22)
InChIKeyZAOCRMTUFLQCBS-UHFFFAOYSA-N
MW456.54 g/mol
LogP3.03
Rot. Bonds7

About 4-(4-fluorophenyl)sulfonyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)butanamide

4-(4-fluorophenyl)sulfonyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)butanamide (PubChem CID 18585976) has the molecular formula C18H17FN2O5S3 and a molecular weight of 456.54 g/mol. Its IUPAC name is 4-(4-fluorophenyl)sulfonyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)butanamide.

Molecular Properties

Compound Name4-(4-fluorophenyl)sulfonyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)butanamide
PubChem CID18585976
Molecular FormulaC18H17FN2O5S3
Molecular Weight456.54 g/mol
Exact Mass456.03
IUPAC Name4-(4-fluorophenyl)sulfonyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)butanamide
SMILESCS(=O)(=O)c1ccc2nc(NC(=O)CCCS(=O)(=O)c3ccc(F)cc3)sc2c1
InChIInChI=1S/C18H17FN2O5S3/c1-28(23,24)14-8-9-15-16(11-14)27-18(20-15)21-17(22)3-2-10-29(25,26)13-6-4-12(19)5-7-13/h4-9,11H,2-3,10H2,1H3,(H,20,21,22)
InChIKeyZAOCRMTUFLQCBS-UHFFFAOYSA-N
XLogP3.03
TPSA110.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.54
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)decanamide
CID 4674921
3-(4-fluorophenyl)sulfonyl-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)propanamide
CID 7615141
N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfonylpropanamide
CID 7524891
N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-(4-fluorophenyl)sulfonylbutanamide
CID 41274562
N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfonylpropanamide
CID 7544287
2-(2,5-difluorophenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide
CID 167986896
4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)butanamide
CID 108787890
(4-fluorophenyl) N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamate
CID 57422910
4-(benzenesulfonyl)-N-(6-bromo-1,3-benzothiazol-2-yl)butanamide
CID 16823694
3-(4-methylphenyl)sulfonyl-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)propanamide
CID 16805736
3-cyclohexyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)propanamide
CID 1222303
N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-phenylsulfanylpropanamide
CID 2349260

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)sulfonyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)butanamide?
The IUPAC name of 4-(4-fluorophenyl)sulfonyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)butanamide (CID 18585976) is 4-(4-fluorophenyl)sulfonyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)butanamide.
What is the SMILES notation for 4-(4-fluorophenyl)sulfonyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)butanamide?
The canonical SMILES for 4-(4-fluorophenyl)sulfonyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)butanamide is CS(=O)(=O)c1ccc2nc(NC(=O)CCCS(=O)(=O)c3ccc(F)cc3)sc2c1.
What is the InChIKey of 4-(4-fluorophenyl)sulfonyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)butanamide?
The InChIKey is ZAOCRMTUFLQCBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN2O5S3/c1-28(23,24)14-8-9-15-16(11-14)27-18(20-15)21-17(22)3-2-10-29(25,26)13-6-4-12(19)5-7-13/h4-9,11H,2-3,10H2,1H3,(H,20,21,22).
What are the key properties of 4-(4-fluorophenyl)sulfonyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)butanamide?
4-(4-fluorophenyl)sulfonyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)butanamide has a molecular weight of 456.54 g/mol, XLogP of 3.03, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)sulfonyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)butanamide is sourced from PubChem (CID 18585976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).