3-fluoro-N-(2-methyl-1,3-benzothiazol-5-yl)benzenesulfonamide

C14H11FN2O2S2 — CID 755893

IUPAC3-fluoro-N-(2-methyl-1,3-benzothiazol-5-yl)benzenesulfonamide
SMILESCc1nc2cc(NS(=O)(=O)c3cccc(F)c3)ccc2s1
InChIInChI=1S/C14H11FN2O2S2/c1-9-16-13-8-11(5-6-14(13)20-9)17-21(18,19)12-4-2-3-10(15)7-12/h2-8,17H,1H3
InChIKeyOEQLFLLAWMTXPV-UHFFFAOYSA-N
MW322.39 g/mol
LogP3.54
Rot. Bonds3

About 3-fluoro-N-(2-methyl-1,3-benzothiazol-5-yl)benzenesulfonamide

3-fluoro-N-(2-methyl-1,3-benzothiazol-5-yl)benzenesulfonamide (PubChem CID 755893) has the molecular formula C14H11FN2O2S2 and a molecular weight of 322.39 g/mol. Its IUPAC name is 3-fluoro-N-(2-methyl-1,3-benzothiazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-fluoro-N-(2-methyl-1,3-benzothiazol-5-yl)benzenesulfonamide
PubChem CID755893
Molecular FormulaC14H11FN2O2S2
Molecular Weight322.39 g/mol
Exact Mass322.02
IUPAC Name3-fluoro-N-(2-methyl-1,3-benzothiazol-5-yl)benzenesulfonamide
SMILESCc1nc2cc(NS(=O)(=O)c3cccc(F)c3)ccc2s1
InChIInChI=1S/C14H11FN2O2S2/c1-9-16-13-8-11(5-6-14(13)20-9)17-21(18,19)12-4-2-3-10(15)7-12/h2-8,17H,1H3
InChIKeyOEQLFLLAWMTXPV-UHFFFAOYSA-N
XLogP3.54
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-(2-methyl-1,3-benzothiazol-5-yl)benzenesulfonamide?
The IUPAC name of 3-fluoro-N-(2-methyl-1,3-benzothiazol-5-yl)benzenesulfonamide (CID 755893) is 3-fluoro-N-(2-methyl-1,3-benzothiazol-5-yl)benzenesulfonamide.
What is the SMILES notation for 3-fluoro-N-(2-methyl-1,3-benzothiazol-5-yl)benzenesulfonamide?
The canonical SMILES for 3-fluoro-N-(2-methyl-1,3-benzothiazol-5-yl)benzenesulfonamide is Cc1nc2cc(NS(=O)(=O)c3cccc(F)c3)ccc2s1.
What is the InChIKey of 3-fluoro-N-(2-methyl-1,3-benzothiazol-5-yl)benzenesulfonamide?
The InChIKey is OEQLFLLAWMTXPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11FN2O2S2/c1-9-16-13-8-11(5-6-14(13)20-9)17-21(18,19)12-4-2-3-10(15)7-12/h2-8,17H,1H3.
What are the key properties of 3-fluoro-N-(2-methyl-1,3-benzothiazol-5-yl)benzenesulfonamide?
3-fluoro-N-(2-methyl-1,3-benzothiazol-5-yl)benzenesulfonamide has a molecular weight of 322.39 g/mol, XLogP of 3.54, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-(2-methyl-1,3-benzothiazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 755893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).