3-fluoro-4-methoxy-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)benzenesulfonamide

C17H17FN2O4S2 — CID 100556695

IUPAC3-fluoro-4-methoxy-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2ccc3c(c2)sc(=O)n3C(C)C)cc1F
InChIInChI=1S/C17H17FN2O4S2/c1-10(2)20-14-6-4-11(8-16(14)25-17(20)21)19-26(22,23)12-5-7-15(24-3)13(18)9-12/h4-10,19H,1-3H3
InChIKeyLGWBHUXJJMWXHC-UHFFFAOYSA-N
MW396.47 g/mol
LogP3.59
Rot. Bonds5

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

3-fluoro-4-methoxy-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)benzenesulfonamide (PubChem CID 100556695) has the molecular formula C17H17FN2O4S2 and a molecular weight of 396.47 g/mol. Its IUPAC name is 3-fluoro-4-methoxy-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-fluoro-4-methoxy-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)benzenesulfonamide
PubChem CID100556695
Molecular FormulaC17H17FN2O4S2
Molecular Weight396.47 g/mol
Exact Mass396.06
IUPAC Name3-fluoro-4-methoxy-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2ccc3c(c2)sc(=O)n3C(C)C)cc1F
InChIInChI=1S/C17H17FN2O4S2/c1-10(2)20-14-6-4-11(8-16(14)25-17(20)21)19-26(22,23)12-5-7-15(24-3)13(18)9-12/h4-10,19H,1-3H3
InChIKeyLGWBHUXJJMWXHC-UHFFFAOYSA-N
XLogP3.59
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-methoxy-2-methyl-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)-5-propan-2-ylbenzenesulfonamide
CID 100560748
N-(3,5-dimethylphenyl)-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide
CID 100728193
N-(3-bromophenyl)-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide
CID 100728280
2-methoxy-5-[(3-methyl-2-oxo-1,3-benzothiazol-6-yl)sulfamoyl]-N-propan-2-ylbenzamide
CID 100531007
N-(4-cyclopentyloxyphenyl)-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide
CID 100732894
N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-3-iodo-4-methoxybenzenesulfonamide
CID 100540988
N-(4-chlorophenyl)-3-fluoro-4-methoxybenzenesulfonamide
CID 19109264
N-(3-amino-4-fluorophenyl)-3-fluoro-4-methoxybenzenesulfonamide
CID 43604875
2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)acetamide
CID 100552529
3-fluoro-4-methoxy-N-[4-methoxy-3-(2-oxopyrrolidin-1-yl)phenyl]benzenesulfonamide
CID 7636048
N-(5-chloro-2-methylphenyl)-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide
CID 100729347
N-(2-bromophenyl)-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide
CID 100728487

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-methoxy-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)benzenesulfonamide?
The IUPAC name of 3-fluoro-4-methoxy-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)benzenesulfonamide (CID 100556695) is 3-fluoro-4-methoxy-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)benzenesulfonamide.
What is the SMILES notation for 3-fluoro-4-methoxy-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)benzenesulfonamide?
The canonical SMILES for 3-fluoro-4-methoxy-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)benzenesulfonamide is COc1ccc(S(=O)(=O)Nc2ccc3c(c2)sc(=O)n3C(C)C)cc1F.
What is the InChIKey of 3-fluoro-4-methoxy-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)benzenesulfonamide?
The InChIKey is LGWBHUXJJMWXHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2O4S2/c1-10(2)20-14-6-4-11(8-16(14)25-17(20)21)19-26(22,23)12-5-7-15(24-3)13(18)9-12/h4-10,19H,1-3H3.
What are the key properties of 3-fluoro-4-methoxy-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)benzenesulfonamide?
3-fluoro-4-methoxy-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)benzenesulfonamide has a molecular weight of 396.47 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-methoxy-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)benzenesulfonamide is sourced from PubChem (CID 100556695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).