3,5-difluoro-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)benzenesulfonamide

C14H10F2N2O2S3 — CID 50840016

IUPAC3,5-difluoro-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)benzenesulfonamide
SMILESCSc1nc2ccc(NS(=O)(=O)c3cc(F)cc(F)c3)cc2s1
InChIInChI=1S/C14H10F2N2O2S3/c1-21-14-17-12-3-2-10(7-13(12)22-14)18-23(19,20)11-5-8(15)4-9(16)6-11/h2-7,18H,1H3
InChIKeyIYBQXESTQLBTLZ-UHFFFAOYSA-N
MW372.44 g/mol
LogP4.10
Rot. Bonds4

About 3,5-difluoro-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)benzenesulfonamide

3,5-difluoro-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)benzenesulfonamide (PubChem CID 50840016) has the molecular formula C14H10F2N2O2S3 and a molecular weight of 372.44 g/mol. Its IUPAC name is 3,5-difluoro-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)benzenesulfonamide.

Molecular Properties

Compound Name3,5-difluoro-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)benzenesulfonamide
PubChem CID50840016
Molecular FormulaC14H10F2N2O2S3
Molecular Weight372.44 g/mol
Exact Mass371.99
IUPAC Name3,5-difluoro-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)benzenesulfonamide
SMILESCSc1nc2ccc(NS(=O)(=O)c3cc(F)cc(F)c3)cc2s1
InChIInChI=1S/C14H10F2N2O2S3/c1-21-14-17-12-3-2-10(7-13(12)22-14)18-23(19,20)11-5-8(15)4-9(16)6-11/h2-7,18H,1H3
InChIKeyIYBQXESTQLBTLZ-UHFFFAOYSA-N
XLogP4.10
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.44
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)benzenesulfonamide?
The IUPAC name of 3,5-difluoro-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)benzenesulfonamide (CID 50840016) is 3,5-difluoro-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)benzenesulfonamide.
What is the SMILES notation for 3,5-difluoro-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)benzenesulfonamide?
The canonical SMILES for 3,5-difluoro-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)benzenesulfonamide is CSc1nc2ccc(NS(=O)(=O)c3cc(F)cc(F)c3)cc2s1.
What is the InChIKey of 3,5-difluoro-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)benzenesulfonamide?
The InChIKey is IYBQXESTQLBTLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F2N2O2S3/c1-21-14-17-12-3-2-10(7-13(12)22-14)18-23(19,20)11-5-8(15)4-9(16)6-11/h2-7,18H,1H3.
What are the key properties of 3,5-difluoro-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)benzenesulfonamide?
3,5-difluoro-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)benzenesulfonamide has a molecular weight of 372.44 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)benzenesulfonamide is sourced from PubChem (CID 50840016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).