3-(4-fluorophenyl)sulfonyl-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)propanamide

C17H15FN2O3S3 — CID 7615141

IUPAC3-(4-fluorophenyl)sulfonyl-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)propanamide
SMILESCSc1ccc2nc(NC(=O)CCS(=O)(=O)c3ccc(F)cc3)sc2c1
InChIInChI=1S/C17H15FN2O3S3/c1-24-12-4-7-14-15(10-12)25-17(19-14)20-16(21)8-9-26(22,23)13-5-2-11(18)3-6-13/h2-7,10H,8-9H2,1H3,(H,19,20,21)
InChIKeyIXDJCUMCXFNVEN-UHFFFAOYSA-N
MW410.52 g/mol
LogP3.96
Rot. Bonds6

About 3-(4-fluorophenyl)sulfonyl-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)propanamide

3-(4-fluorophenyl)sulfonyl-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)propanamide (PubChem CID 7615141) has the molecular formula C17H15FN2O3S3 and a molecular weight of 410.52 g/mol. Its IUPAC name is 3-(4-fluorophenyl)sulfonyl-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)propanamide.

Molecular Properties

Compound Name3-(4-fluorophenyl)sulfonyl-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)propanamide
PubChem CID7615141
Molecular FormulaC17H15FN2O3S3
Molecular Weight410.52 g/mol
Exact Mass410.02
IUPAC Name3-(4-fluorophenyl)sulfonyl-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)propanamide
SMILESCSc1ccc2nc(NC(=O)CCS(=O)(=O)c3ccc(F)cc3)sc2c1
InChIInChI=1S/C17H15FN2O3S3/c1-24-12-4-7-14-15(10-12)25-17(19-14)20-16(21)8-9-26(22,23)13-5-2-11(18)3-6-13/h2-7,10H,8-9H2,1H3,(H,19,20,21)
InChIKeyIXDJCUMCXFNVEN-UHFFFAOYSA-N
XLogP3.96
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfonylpropanamide
CID 7524891
N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfonylpropanamide
CID 7544287
4-(4-fluorophenyl)sulfonyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)butanamide
CID 18585976
2-(benzenesulfonyl)-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)acetamide
CID 7615136
N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)propanamide
CID 7615110
3-(4-methylphenyl)sulfonyl-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)propanamide
CID 16805736
N-[6-(dimethylsulfamoyl)-1,3-benzothiazol-2-yl]-3-(4-methylphenyl)sulfonylpropanamide
CID 41233025
3-(4-fluorophenyl)sulfonyl-N'-(6-methoxy-1,3-benzothiazol-2-yl)propanehydrazide
CID 7600479
3-(benzenesulfonyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide
CID 6484634
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfonylpropanamide
CID 7254392
N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-(4-fluorophenyl)sulfonylbutanamide
CID 41274562
3-(4-chlorophenyl)sulfonyl-N-(6-ethoxy-1,3-benzothiazol-2-yl)propanamide
CID 18076696

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)sulfonyl-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)propanamide?
The IUPAC name of 3-(4-fluorophenyl)sulfonyl-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)propanamide (CID 7615141) is 3-(4-fluorophenyl)sulfonyl-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)propanamide.
What is the SMILES notation for 3-(4-fluorophenyl)sulfonyl-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)propanamide?
The canonical SMILES for 3-(4-fluorophenyl)sulfonyl-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)propanamide is CSc1ccc2nc(NC(=O)CCS(=O)(=O)c3ccc(F)cc3)sc2c1.
What is the InChIKey of 3-(4-fluorophenyl)sulfonyl-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)propanamide?
The InChIKey is IXDJCUMCXFNVEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN2O3S3/c1-24-12-4-7-14-15(10-12)25-17(19-14)20-16(21)8-9-26(22,23)13-5-2-11(18)3-6-13/h2-7,10H,8-9H2,1H3,(H,19,20,21).
What are the key properties of 3-(4-fluorophenyl)sulfonyl-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)propanamide?
3-(4-fluorophenyl)sulfonyl-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)propanamide has a molecular weight of 410.52 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)sulfonyl-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)propanamide is sourced from PubChem (CID 7615141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).