4-fluoro-3-methyl-N-(2-propan-2-ylsulfanyl-1,3-benzothiazol-6-yl)benzenesulfonamide

C17H17FN2O2S3 — CID 50839805

IUPAC4-fluoro-3-methyl-N-(2-propan-2-ylsulfanyl-1,3-benzothiazol-6-yl)benzenesulfonamide
SMILESCc1cc(S(=O)(=O)Nc2ccc3nc(SC(C)C)sc3c2)ccc1F
InChIInChI=1S/C17H17FN2O2S3/c1-10(2)23-17-19-15-7-4-12(9-16(15)24-17)20-25(21,22)13-5-6-14(18)11(3)8-13/h4-10,20H,1-3H3
InChIKeyLVIWJRQVSGGKMZ-UHFFFAOYSA-N
MW396.53 g/mol
LogP5.05
Rot. Bonds5

About 4-fluoro-3-methyl-N-(2-propan-2-ylsulfanyl-1,3-benzothiazol-6-yl)benzenesulfonamide

4-fluoro-3-methyl-N-(2-propan-2-ylsulfanyl-1,3-benzothiazol-6-yl)benzenesulfonamide (PubChem CID 50839805) has the molecular formula C17H17FN2O2S3 and a molecular weight of 396.53 g/mol. Its IUPAC name is 4-fluoro-3-methyl-N-(2-propan-2-ylsulfanyl-1,3-benzothiazol-6-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-3-methyl-N-(2-propan-2-ylsulfanyl-1,3-benzothiazol-6-yl)benzenesulfonamide
PubChem CID50839805
Molecular FormulaC17H17FN2O2S3
Molecular Weight396.53 g/mol
Exact Mass396.04
IUPAC Name4-fluoro-3-methyl-N-(2-propan-2-ylsulfanyl-1,3-benzothiazol-6-yl)benzenesulfonamide
SMILESCc1cc(S(=O)(=O)Nc2ccc3nc(SC(C)C)sc3c2)ccc1F
InChIInChI=1S/C17H17FN2O2S3/c1-10(2)23-17-19-15-7-4-12(9-16(15)24-17)20-25(21,22)13-5-6-14(18)11(3)8-13/h4-10,20H,1-3H3
InChIKeyLVIWJRQVSGGKMZ-UHFFFAOYSA-N
XLogP5.05
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.53
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-fluoro-N-(2-propan-2-ylsulfanyl-1,3-benzothiazol-6-yl)benzenesulfonamide
CID 83280704
3,5-difluoro-N-(2-propan-2-ylsulfanyl-1,3-benzothiazol-6-yl)benzenesulfonamide
CID 50839950
3-fluoro-N-(2-propan-2-ylsulfanyl-1,3-benzothiazol-6-yl)benzenesulfonamide
CID 50839876
N-(2-ethylsulfanyl-1,3-benzothiazol-6-yl)-3-fluoro-4-methylbenzenesulfonamide
CID 50840019
4-fluoro-3-methyl-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide
CID 100697196
3,5-difluoro-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)benzenesulfonamide
CID 50840016
2-ethylsulfanyl-N-(4-propan-2-ylphenyl)-1,3-benzothiazole-6-sulfonamide
CID 142682269
4-hydroxy-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-3-nitrobenzenesulfonamide
CID 29457221
4-cyano-N-[2-(2-methylpropylsulfanyl)-1,3-benzothiazol-6-yl]benzenesulfonamide
CID 71843254
N-(2-methyl-1,3-benzothiazol-6-yl)-4-methylsulfonylbenzenesulfonamide
CID 46534623
4-chloro-N-(2-methylsulfonyl-1,3-benzothiazol-6-yl)benzenesulfonamide
CID 50839978
4-fluoro-3-methyl-N-[4-(1-phenylethylamino)phenyl]benzenesulfonamide
CID 112982261

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-methyl-N-(2-propan-2-ylsulfanyl-1,3-benzothiazol-6-yl)benzenesulfonamide?
The IUPAC name of 4-fluoro-3-methyl-N-(2-propan-2-ylsulfanyl-1,3-benzothiazol-6-yl)benzenesulfonamide (CID 50839805) is 4-fluoro-3-methyl-N-(2-propan-2-ylsulfanyl-1,3-benzothiazol-6-yl)benzenesulfonamide.
What is the SMILES notation for 4-fluoro-3-methyl-N-(2-propan-2-ylsulfanyl-1,3-benzothiazol-6-yl)benzenesulfonamide?
The canonical SMILES for 4-fluoro-3-methyl-N-(2-propan-2-ylsulfanyl-1,3-benzothiazol-6-yl)benzenesulfonamide is Cc1cc(S(=O)(=O)Nc2ccc3nc(SC(C)C)sc3c2)ccc1F.
What is the InChIKey of 4-fluoro-3-methyl-N-(2-propan-2-ylsulfanyl-1,3-benzothiazol-6-yl)benzenesulfonamide?
The InChIKey is LVIWJRQVSGGKMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2O2S3/c1-10(2)23-17-19-15-7-4-12(9-16(15)24-17)20-25(21,22)13-5-6-14(18)11(3)8-13/h4-10,20H,1-3H3.
What are the key properties of 4-fluoro-3-methyl-N-(2-propan-2-ylsulfanyl-1,3-benzothiazol-6-yl)benzenesulfonamide?
4-fluoro-3-methyl-N-(2-propan-2-ylsulfanyl-1,3-benzothiazol-6-yl)benzenesulfonamide has a molecular weight of 396.53 g/mol, XLogP of 5.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-methyl-N-(2-propan-2-ylsulfanyl-1,3-benzothiazol-6-yl)benzenesulfonamide is sourced from PubChem (CID 50839805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).