3-fluoro-N-[4-methyl-2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]benzamide

C22H18FN3O3S2 — CID 46291222

IUPAC3-fluoro-N-[4-methyl-2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]benzamide
SMILESCc1ccc(S(=O)(=O)Nc2nc3c(C)cc(NC(=O)c4cccc(F)c4)cc3s2)cc1
InChIInChI=1S/C22H18FN3O3S2/c1-13-6-8-18(9-7-13)31(28,29)26-22-25-20-14(2)10-17(12-19(20)30-22)24-21(27)15-4-3-5-16(23)11-15/h3-12H,1-2H3,(H,24,27)(H,25,26)
InChIKeyGYFDXYMTQKPHOU-UHFFFAOYSA-N
MW455.54 g/mol
LogP5.11
Rot. Bonds5

About 3-fluoro-N-[4-methyl-2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]benzamide

3-fluoro-N-[4-methyl-2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]benzamide (PubChem CID 46291222) has the molecular formula C22H18FN3O3S2 and a molecular weight of 455.54 g/mol. Its IUPAC name is 3-fluoro-N-[4-methyl-2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]benzamide.

Molecular Properties

Compound Name3-fluoro-N-[4-methyl-2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]benzamide
PubChem CID46291222
Molecular FormulaC22H18FN3O3S2
Molecular Weight455.54 g/mol
Exact Mass455.08
IUPAC Name3-fluoro-N-[4-methyl-2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]benzamide
SMILESCc1ccc(S(=O)(=O)Nc2nc3c(C)cc(NC(=O)c4cccc(F)c4)cc3s2)cc1
InChIInChI=1S/C22H18FN3O3S2/c1-13-6-8-18(9-7-13)31(28,29)26-22-25-20-14(2)10-17(12-19(20)30-22)24-21(27)15-4-3-5-16(23)11-15/h3-12H,1-2H3,(H,24,27)(H,25,26)
InChIKeyGYFDXYMTQKPHOU-UHFFFAOYSA-N
XLogP5.11
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.54
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-methyl-2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]benzamide
CID 46291220
N-[4-methyl-2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]pyrazine-2-carboxamide
CID 20930988
N-[4-methyl-2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]-2-thiophen-2-ylacetamide
CID 20930996
1-(2-methoxyphenyl)-3-[4-methyl-2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]urea
CID 46382498
N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]-3-fluorobenzamide
CID 55865230
1-[2-(benzenesulfonamido)-4-methyl-1,3-benzothiazol-6-yl]-3-(3,4-dimethylphenyl)urea
CID 46382570
N-[2-(benzenesulfonamido)-1,3-benzothiazol-6-yl]-4-methylbenzamide
CID 46291240
1-(2-ethoxyphenyl)-3-[4-methyl-2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]urea
CID 46382510
N-(6-fluoro-1,3-benzothiazol-2-yl)-3-[(4-methylphenyl)sulfamoyl]benzamide
CID 24564520
1-[2-(benzenesulfonamido)-4-methyl-1,3-benzothiazol-6-yl]-3-(3-chlorophenyl)urea
CID 46382575
N-[2-(benzenesulfonamido)-4-methyl-1,3-benzothiazol-6-yl]-2-methoxyacetamide
CID 46291267
3-(benzenesulfonamido)-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)benzamide
CID 121041666

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[4-methyl-2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]benzamide?
The IUPAC name of 3-fluoro-N-[4-methyl-2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]benzamide (CID 46291222) is 3-fluoro-N-[4-methyl-2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]benzamide.
What is the SMILES notation for 3-fluoro-N-[4-methyl-2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]benzamide?
The canonical SMILES for 3-fluoro-N-[4-methyl-2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]benzamide is Cc1ccc(S(=O)(=O)Nc2nc3c(C)cc(NC(=O)c4cccc(F)c4)cc3s2)cc1.
What is the InChIKey of 3-fluoro-N-[4-methyl-2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]benzamide?
The InChIKey is GYFDXYMTQKPHOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN3O3S2/c1-13-6-8-18(9-7-13)31(28,29)26-22-25-20-14(2)10-17(12-19(20)30-22)24-21(27)15-4-3-5-16(23)11-15/h3-12H,1-2H3,(H,24,27)(H,25,26).
What are the key properties of 3-fluoro-N-[4-methyl-2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]benzamide?
3-fluoro-N-[4-methyl-2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]benzamide has a molecular weight of 455.54 g/mol, XLogP of 5.11, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[4-methyl-2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]benzamide is sourced from PubChem (CID 46291222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).