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

C21H16F3N3O3S2 — CID 71585928

IUPAC5-[2-ethoxy-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)naphthalene-2-sulfonamide
SMILESCCOc1cc(C(F)(F)F)ccc1-c1cccc2cc(S(=O)(=O)Nc3ncns3)ccc12
InChIInChI=1S/C21H16F3N3O3S2/c1-2-30-19-11-14(21(22,23)24)6-8-18(19)17-5-3-4-13-10-15(7-9-16(13)17)32(28,29)27-20-25-12-26-31-20/h3-12H,2H2,1H3,(H,25,26,27)
InChIKeyCBTDKGZSTNRDNG-UHFFFAOYSA-N
MW479.51 g/mol
LogP5.58
Rot. Bonds6

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

5-[2-ethoxy-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)naphthalene-2-sulfonamide (PubChem CID 71585928) has the molecular formula C21H16F3N3O3S2 and a molecular weight of 479.51 g/mol. Its IUPAC name is 5-[2-ethoxy-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)naphthalene-2-sulfonamide.

Molecular Properties

Compound Name5-[2-ethoxy-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)naphthalene-2-sulfonamide
PubChem CID71585928
Molecular FormulaC21H16F3N3O3S2
Molecular Weight479.51 g/mol
Exact Mass479.06
IUPAC Name5-[2-ethoxy-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)naphthalene-2-sulfonamide
SMILESCCOc1cc(C(F)(F)F)ccc1-c1cccc2cc(S(=O)(=O)Nc3ncns3)ccc12
InChIInChI=1S/C21H16F3N3O3S2/c1-2-30-19-11-14(21(22,23)24)6-8-18(19)17-5-3-4-13-10-15(7-9-16(13)17)32(28,29)27-20-25-12-26-31-20/h3-12H,2H2,1H3,(H,25,26,27)
InChIKeyCBTDKGZSTNRDNG-UHFFFAOYSA-N
XLogP5.58
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.51
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[2-ethoxy-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)naphthalene-2-sulfonamide?
The IUPAC name of 5-[2-ethoxy-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)naphthalene-2-sulfonamide (CID 71585928) is 5-[2-ethoxy-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)naphthalene-2-sulfonamide.
What is the SMILES notation for 5-[2-ethoxy-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)naphthalene-2-sulfonamide?
The canonical SMILES for 5-[2-ethoxy-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)naphthalene-2-sulfonamide is CCOc1cc(C(F)(F)F)ccc1-c1cccc2cc(S(=O)(=O)Nc3ncns3)ccc12.
What is the InChIKey of 5-[2-ethoxy-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)naphthalene-2-sulfonamide?
The InChIKey is CBTDKGZSTNRDNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N3O3S2/c1-2-30-19-11-14(21(22,23)24)6-8-18(19)17-5-3-4-13-10-15(7-9-16(13)17)32(28,29)27-20-25-12-26-31-20/h3-12H,2H2,1H3,(H,25,26,27).
What are the key properties of 5-[2-ethoxy-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)naphthalene-2-sulfonamide?
5-[2-ethoxy-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)naphthalene-2-sulfonamide has a molecular weight of 479.51 g/mol, XLogP of 5.58, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-ethoxy-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)naphthalene-2-sulfonamide is sourced from PubChem (CID 71585928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).