5-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)naphthalene-2-sulfonamide

C23H16F3N5O2S2 — CID 71585735

IUPAC5-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)naphthalene-2-sulfonamide
SMILESCn1nccc1-c1cc(C(F)(F)F)ccc1-c1cccc2cc(S(=O)(=O)Nc3ncns3)ccc12
InChIInChI=1S/C23H16F3N5O2S2/c1-31-21(9-10-28-31)20-12-15(23(24,25)26)5-7-19(20)18-4-2-3-14-11-16(6-8-17(14)18)35(32,33)30-22-27-13-29-34-22/h2-13H,1H3,(H,27,29,30)
InChIKeyNEGWWOJFNIDTET-UHFFFAOYSA-N
MW515.54 g/mol
LogP5.58
Rot. Bonds5

About 5-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)naphthalene-2-sulfonamide

5-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)naphthalene-2-sulfonamide (PubChem CID 71585735) has the molecular formula C23H16F3N5O2S2 and a molecular weight of 515.54 g/mol. Its IUPAC name is 5-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)naphthalene-2-sulfonamide.

Molecular Properties

Compound Name5-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)naphthalene-2-sulfonamide
PubChem CID71585735
Molecular FormulaC23H16F3N5O2S2
Molecular Weight515.54 g/mol
Exact Mass515.07
IUPAC Name5-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)naphthalene-2-sulfonamide
SMILESCn1nccc1-c1cc(C(F)(F)F)ccc1-c1cccc2cc(S(=O)(=O)Nc3ncns3)ccc12
InChIInChI=1S/C23H16F3N5O2S2/c1-31-21(9-10-28-31)20-12-15(23(24,25)26)5-7-19(20)18-4-2-3-14-11-16(6-8-17(14)18)35(32,33)30-22-27-13-29-34-22/h2-13H,1H3,(H,27,29,30)
InChIKeyNEGWWOJFNIDTET-UHFFFAOYSA-N
XLogP5.58
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.54
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)naphthalene-2-sulfonamide?
The IUPAC name of 5-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)naphthalene-2-sulfonamide (CID 71585735) is 5-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)naphthalene-2-sulfonamide.
What is the SMILES notation for 5-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)naphthalene-2-sulfonamide?
The canonical SMILES for 5-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)naphthalene-2-sulfonamide is Cn1nccc1-c1cc(C(F)(F)F)ccc1-c1cccc2cc(S(=O)(=O)Nc3ncns3)ccc12.
What is the InChIKey of 5-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)naphthalene-2-sulfonamide?
The InChIKey is NEGWWOJFNIDTET-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F3N5O2S2/c1-31-21(9-10-28-31)20-12-15(23(24,25)26)5-7-19(20)18-4-2-3-14-11-16(6-8-17(14)18)35(32,33)30-22-27-13-29-34-22/h2-13H,1H3,(H,27,29,30).
What are the key properties of 5-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)naphthalene-2-sulfonamide?
5-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)naphthalene-2-sulfonamide has a molecular weight of 515.54 g/mol, XLogP of 5.58, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)naphthalene-2-sulfonamide is sourced from PubChem (CID 71585735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).