4-fluoro-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzenesulfonamide

C20H15FN2O2S2 — CID 3863948

IUPAC4-fluoro-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzenesulfonamide
SMILESCc1ccc2nc(-c3ccc(NS(=O)(=O)c4ccc(F)cc4)cc3)sc2c1
InChIInChI=1S/C20H15FN2O2S2/c1-13-2-11-18-19(12-13)26-20(22-18)14-3-7-16(8-4-14)23-27(24,25)17-9-5-15(21)6-10-17/h2-12,23H,1H3
InChIKeyDSPTYRCHRWVWPV-UHFFFAOYSA-N
MW398.48 g/mol
LogP5.21
Rot. Bonds4

About 4-fluoro-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzenesulfonamide

4-fluoro-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzenesulfonamide (PubChem CID 3863948) has the molecular formula C20H15FN2O2S2 and a molecular weight of 398.48 g/mol. Its IUPAC name is 4-fluoro-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzenesulfonamide
PubChem CID3863948
Molecular FormulaC20H15FN2O2S2
Molecular Weight398.48 g/mol
Exact Mass398.06
IUPAC Name4-fluoro-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzenesulfonamide
SMILESCc1ccc2nc(-c3ccc(NS(=O)(=O)c4ccc(F)cc4)cc3)sc2c1
InChIInChI=1S/C20H15FN2O2S2/c1-13-2-11-18-19(12-13)26-20(22-18)14-3-7-16(8-4-14)23-27(24,25)17-9-5-15(21)6-10-17/h2-12,23H,1H3
InChIKeyDSPTYRCHRWVWPV-UHFFFAOYSA-N
XLogP5.21
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.48
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzenesulfonamide?
The IUPAC name of 4-fluoro-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzenesulfonamide (CID 3863948) is 4-fluoro-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzenesulfonamide.
What is the SMILES notation for 4-fluoro-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzenesulfonamide?
The canonical SMILES for 4-fluoro-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzenesulfonamide is Cc1ccc2nc(-c3ccc(NS(=O)(=O)c4ccc(F)cc4)cc3)sc2c1.
What is the InChIKey of 4-fluoro-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzenesulfonamide?
The InChIKey is DSPTYRCHRWVWPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15FN2O2S2/c1-13-2-11-18-19(12-13)26-20(22-18)14-3-7-16(8-4-14)23-27(24,25)17-9-5-15(21)6-10-17/h2-12,23H,1H3.
What are the key properties of 4-fluoro-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzenesulfonamide?
4-fluoro-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzenesulfonamide has a molecular weight of 398.48 g/mol, XLogP of 5.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzenesulfonamide is sourced from PubChem (CID 3863948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).