4-fluoro-3-methyl-N-(2-oxo-3-propyl-1,3-benzothiazol-6-yl)benzenesulfonamide

C17H17FN2O3S2 — CID 50800155

IUPAC4-fluoro-3-methyl-N-(2-oxo-3-propyl-1,3-benzothiazol-6-yl)benzenesulfonamide
SMILESCCCn1c(=O)sc2cc(NS(=O)(=O)c3ccc(F)c(C)c3)ccc21
InChIInChI=1S/C17H17FN2O3S2/c1-3-8-20-15-7-4-12(10-16(15)24-17(20)21)19-25(22,23)13-5-6-14(18)11(2)9-13/h4-7,9-10,19H,3,8H2,1-2H3
InChIKeyPGKNLQNKVGZOGG-UHFFFAOYSA-N
MW380.47 g/mol
LogP3.72
Rot. Bonds5

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

4-fluoro-3-methyl-N-(2-oxo-3-propyl-1,3-benzothiazol-6-yl)benzenesulfonamide (PubChem CID 50800155) has the molecular formula C17H17FN2O3S2 and a molecular weight of 380.47 g/mol. Its IUPAC name is 4-fluoro-3-methyl-N-(2-oxo-3-propyl-1,3-benzothiazol-6-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-3-methyl-N-(2-oxo-3-propyl-1,3-benzothiazol-6-yl)benzenesulfonamide
PubChem CID50800155
Molecular FormulaC17H17FN2O3S2
Molecular Weight380.47 g/mol
Exact Mass380.07
IUPAC Name4-fluoro-3-methyl-N-(2-oxo-3-propyl-1,3-benzothiazol-6-yl)benzenesulfonamide
SMILESCCCn1c(=O)sc2cc(NS(=O)(=O)c3ccc(F)c(C)c3)ccc21
InChIInChI=1S/C17H17FN2O3S2/c1-3-8-20-15-7-4-12(10-16(15)24-17(20)21)19-25(22,23)13-5-6-14(18)11(2)9-13/h4-7,9-10,19H,3,8H2,1-2H3
InChIKeyPGKNLQNKVGZOGG-UHFFFAOYSA-N
XLogP3.72
TPSA68.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-4-fluoro-3-methylbenzenesulfonamide
CID 15990432
N-(4-methylphenyl)-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide
CID 53075154
N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-3,4-dimethylbenzenesulfonamide
CID 50744059
N-(4-chloro-2-methylphenyl)-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide
CID 100735297
N-(4-fluoro-2-methylphenyl)-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide
CID 53075152
N-[4-(diethylsulfamoyl)phenyl]-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide
CID 100736426
ethyl 2-chloro-5-[(2-oxo-3-propyl-1,3-benzothiazol-6-yl)sulfonylamino]benzoate
CID 100737251
N-(2-ethyl-6-methylphenyl)-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide
CID 100736009
N-(5-methyl-2-pyridinyl)-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide
CID 53075107
3-ethyl-N-[4-methyl-3-(4-methylpiperazin-1-yl)sulfonylphenyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100726721
4-chloro-N-(2-oxo-3-prop-2-enyl-1,3-benzothiazol-6-yl)benzenesulfonamide
CID 50800229
2-oxo-N-(2-propan-2-ylphenyl)-3-propyl-1,3-benzothiazole-6-sulfonamide
CID 100735989

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-methyl-N-(2-oxo-3-propyl-1,3-benzothiazol-6-yl)benzenesulfonamide?
The IUPAC name of 4-fluoro-3-methyl-N-(2-oxo-3-propyl-1,3-benzothiazol-6-yl)benzenesulfonamide (CID 50800155) is 4-fluoro-3-methyl-N-(2-oxo-3-propyl-1,3-benzothiazol-6-yl)benzenesulfonamide.
What is the SMILES notation for 4-fluoro-3-methyl-N-(2-oxo-3-propyl-1,3-benzothiazol-6-yl)benzenesulfonamide?
The canonical SMILES for 4-fluoro-3-methyl-N-(2-oxo-3-propyl-1,3-benzothiazol-6-yl)benzenesulfonamide is CCCn1c(=O)sc2cc(NS(=O)(=O)c3ccc(F)c(C)c3)ccc21.
What is the InChIKey of 4-fluoro-3-methyl-N-(2-oxo-3-propyl-1,3-benzothiazol-6-yl)benzenesulfonamide?
The InChIKey is PGKNLQNKVGZOGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2O3S2/c1-3-8-20-15-7-4-12(10-16(15)24-17(20)21)19-25(22,23)13-5-6-14(18)11(2)9-13/h4-7,9-10,19H,3,8H2,1-2H3.
What are the key properties of 4-fluoro-3-methyl-N-(2-oxo-3-propyl-1,3-benzothiazol-6-yl)benzenesulfonamide?
4-fluoro-3-methyl-N-(2-oxo-3-propyl-1,3-benzothiazol-6-yl)benzenesulfonamide has a molecular weight of 380.47 g/mol, XLogP of 3.72, 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-oxo-3-propyl-1,3-benzothiazol-6-yl)benzenesulfonamide is sourced from PubChem (CID 50800155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).