2-fluoro-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-4-[(5-methyl-2-phenylpyrazol-3-yl)amino]benzenesulfonamide

C20H19FN6O3S2 — CID 66775999

IUPAC2-fluoro-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-4-[(5-methyl-2-phenylpyrazol-3-yl)amino]benzenesulfonamide
SMILESCOCc1nnc(NS(=O)(=O)c2ccc(Nc3cc(C)nn3-c3ccccc3)cc2F)s1
InChIInChI=1S/C20H19FN6O3S2/c1-13-10-18(27(25-13)15-6-4-3-5-7-15)22-14-8-9-17(16(21)11-14)32(28,29)26-20-24-23-19(31-20)12-30-2/h3-11,22H,12H2,1-2H3,(H,24,26)
InChIKeyGRGOXWQONCZJRH-UHFFFAOYSA-N
MW474.54 g/mol
LogP3.86
Rot. Bonds8

About 2-fluoro-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-4-[(5-methyl-2-phenylpyrazol-3-yl)amino]benzenesulfonamide

2-fluoro-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-4-[(5-methyl-2-phenylpyrazol-3-yl)amino]benzenesulfonamide (PubChem CID 66775999) has the molecular formula C20H19FN6O3S2 and a molecular weight of 474.54 g/mol. Its IUPAC name is 2-fluoro-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-4-[(5-methyl-2-phenylpyrazol-3-yl)amino]benzenesulfonamide.

Molecular Properties

Compound Name2-fluoro-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-4-[(5-methyl-2-phenylpyrazol-3-yl)amino]benzenesulfonamide
PubChem CID66775999
Molecular FormulaC20H19FN6O3S2
Molecular Weight474.54 g/mol
Exact Mass474.09
IUPAC Name2-fluoro-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-4-[(5-methyl-2-phenylpyrazol-3-yl)amino]benzenesulfonamide
SMILESCOCc1nnc(NS(=O)(=O)c2ccc(Nc3cc(C)nn3-c3ccccc3)cc2F)s1
InChIInChI=1S/C20H19FN6O3S2/c1-13-10-18(27(25-13)15-6-4-3-5-7-15)22-14-8-9-17(16(21)11-14)32(28,29)26-20-24-23-19(31-20)12-30-2/h3-11,22H,12H2,1-2H3,(H,24,26)
InChIKeyGRGOXWQONCZJRH-UHFFFAOYSA-N
XLogP3.86
TPSA111.03 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.54
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-4-[(5-methyl-2-phenylpyrazol-3-yl)amino]benzenesulfonamide?
The IUPAC name of 2-fluoro-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-4-[(5-methyl-2-phenylpyrazol-3-yl)amino]benzenesulfonamide (CID 66775999) is 2-fluoro-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-4-[(5-methyl-2-phenylpyrazol-3-yl)amino]benzenesulfonamide.
What is the SMILES notation for 2-fluoro-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-4-[(5-methyl-2-phenylpyrazol-3-yl)amino]benzenesulfonamide?
The canonical SMILES for 2-fluoro-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-4-[(5-methyl-2-phenylpyrazol-3-yl)amino]benzenesulfonamide is COCc1nnc(NS(=O)(=O)c2ccc(Nc3cc(C)nn3-c3ccccc3)cc2F)s1.
What is the InChIKey of 2-fluoro-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-4-[(5-methyl-2-phenylpyrazol-3-yl)amino]benzenesulfonamide?
The InChIKey is GRGOXWQONCZJRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN6O3S2/c1-13-10-18(27(25-13)15-6-4-3-5-7-15)22-14-8-9-17(16(21)11-14)32(28,29)26-20-24-23-19(31-20)12-30-2/h3-11,22H,12H2,1-2H3,(H,24,26).
What are the key properties of 2-fluoro-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-4-[(5-methyl-2-phenylpyrazol-3-yl)amino]benzenesulfonamide?
2-fluoro-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-4-[(5-methyl-2-phenylpyrazol-3-yl)amino]benzenesulfonamide has a molecular weight of 474.54 g/mol, XLogP of 3.86, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-4-[(5-methyl-2-phenylpyrazol-3-yl)amino]benzenesulfonamide is sourced from PubChem (CID 66775999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).