N-(3-fluoro-4-methylphenyl)-2-oxo-3H-1,3-benzothiazole-6-sulfonamide

C14H11FN2O3S2 — CID 5207630

IUPACN-(3-fluoro-4-methylphenyl)-2-oxo-3H-1,3-benzothiazole-6-sulfonamide
SMILESCc1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)sc3c2)cc1F
InChIInChI=1S/C14H11FN2O3S2/c1-8-2-3-9(6-11(8)15)17-22(19,20)10-4-5-12-13(7-10)21-14(18)16-12/h2-7,17H,1H3,(H,16,18)
InChIKeyWJVIPQIZPVBWFS-UHFFFAOYSA-N
MW338.39 g/mol
LogP2.84
Rot. Bonds3

About N-(3-fluoro-4-methylphenyl)-2-oxo-3H-1,3-benzothiazole-6-sulfonamide

N-(3-fluoro-4-methylphenyl)-2-oxo-3H-1,3-benzothiazole-6-sulfonamide (PubChem CID 5207630) has the molecular formula C14H11FN2O3S2 and a molecular weight of 338.39 g/mol. Its IUPAC name is N-(3-fluoro-4-methylphenyl)-2-oxo-3H-1,3-benzothiazole-6-sulfonamide.

Molecular Properties

Compound NameN-(3-fluoro-4-methylphenyl)-2-oxo-3H-1,3-benzothiazole-6-sulfonamide
PubChem CID5207630
Molecular FormulaC14H11FN2O3S2
Molecular Weight338.39 g/mol
Exact Mass338.02
IUPAC NameN-(3-fluoro-4-methylphenyl)-2-oxo-3H-1,3-benzothiazole-6-sulfonamide
SMILESCc1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)sc3c2)cc1F
InChIInChI=1S/C14H11FN2O3S2/c1-8-2-3-9(6-11(8)15)17-22(19,20)10-4-5-12-13(7-10)21-14(18)16-12/h2-7,17H,1H3,(H,16,18)
InChIKeyWJVIPQIZPVBWFS-UHFFFAOYSA-N
XLogP2.84
TPSA79.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.39
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-N-(3-fluoro-4-methylphenyl)-3-methylbenzenesulfonamide
CID 7939142
3-amino-4-fluoro-N-(3-fluoro-4-methylphenyl)benzenesulfonamide
CID 29298458
4-bromo-3-fluoro-N-(3-fluoro-4-methylphenyl)benzenesulfonamide
CID 97162019
N-(3-nitrophenyl)-2-oxo-3H-1,3-benzothiazole-6-sulfonamide
CID 46506200
3-(aminomethyl)-N-(3-fluoro-4-methylphenyl)-4-methylbenzenesulfonamide
CID 107482637
3-fluoro-4-methyl-N-(4-methylsulfonylphenyl)benzenesulfonamide
CID 60532718
N-(3,4-difluorophenyl)-3,4-dimethylbenzenesulfonamide
CID 22773464
3-chloro-4-methyl-5-nitro-N-(2-oxo-3H-1,3-benzothiazol-6-yl)benzenesulfonamide
CID 75534001
2-oxo-3H-1,3-benzothiazole-6-sulfonyl fluoride
CID 165459367
4-cyano-N-(3-fluoro-4-methylphenyl)benzenesulfonamide
CID 8501259
(E)-3-[3-[(2-oxo-3H-1,3-benzothiazol-6-yl)sulfonylamino]phenyl]prop-2-enoic acid
CID 166397291
3-amino-N-(3-fluoro-4-methylphenyl)-4-methoxybenzenesulfonamide
CID 28536732

Frequently Asked Questions

What is the IUPAC name of N-(3-fluoro-4-methylphenyl)-2-oxo-3H-1,3-benzothiazole-6-sulfonamide?
The IUPAC name of N-(3-fluoro-4-methylphenyl)-2-oxo-3H-1,3-benzothiazole-6-sulfonamide (CID 5207630) is N-(3-fluoro-4-methylphenyl)-2-oxo-3H-1,3-benzothiazole-6-sulfonamide.
What is the SMILES notation for N-(3-fluoro-4-methylphenyl)-2-oxo-3H-1,3-benzothiazole-6-sulfonamide?
The canonical SMILES for N-(3-fluoro-4-methylphenyl)-2-oxo-3H-1,3-benzothiazole-6-sulfonamide is Cc1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)sc3c2)cc1F.
What is the InChIKey of N-(3-fluoro-4-methylphenyl)-2-oxo-3H-1,3-benzothiazole-6-sulfonamide?
The InChIKey is WJVIPQIZPVBWFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11FN2O3S2/c1-8-2-3-9(6-11(8)15)17-22(19,20)10-4-5-12-13(7-10)21-14(18)16-12/h2-7,17H,1H3,(H,16,18).
What are the key properties of N-(3-fluoro-4-methylphenyl)-2-oxo-3H-1,3-benzothiazole-6-sulfonamide?
N-(3-fluoro-4-methylphenyl)-2-oxo-3H-1,3-benzothiazole-6-sulfonamide has a molecular weight of 338.39 g/mol, XLogP of 2.84, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluoro-4-methylphenyl)-2-oxo-3H-1,3-benzothiazole-6-sulfonamide is sourced from PubChem (CID 5207630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).