4-[2-(1-oxidopyridin-1-ium-3-yl)-4-(trifluoromethyl)phenoxy]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide

C24H18F3N3O5S2 — CID 129115210

IUPAC4-[2-(1-oxidopyridin-1-ium-3-yl)-4-(trifluoromethyl)phenoxy]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide
SMILESO=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCC2Oc1ccc(C(F)(F)F)cc1-c1ccc[n+]([O-])c1
InChIInChI=1S/C24H18F3N3O5S2/c25-24(26,27)16-3-6-20(19(12-16)15-2-1-9-30(31)14-15)35-21-7-10-34-22-13-17(4-5-18(21)22)37(32,33)29-23-28-8-11-36-23/h1-6,8-9,11-14,21H,7,10H2,(H,28,29)
InChIKeyGWAWJEIRJNMXEG-UHFFFAOYSA-N
MW549.55 g/mol
LogP5.17
Rot. Bonds6

About 4-[2-(1-oxidopyridin-1-ium-3-yl)-4-(trifluoromethyl)phenoxy]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide

4-[2-(1-oxidopyridin-1-ium-3-yl)-4-(trifluoromethyl)phenoxy]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide (PubChem CID 129115210) has the molecular formula C24H18F3N3O5S2 and a molecular weight of 549.55 g/mol. Its IUPAC name is 4-[2-(1-oxidopyridin-1-ium-3-yl)-4-(trifluoromethyl)phenoxy]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide.

Molecular Properties

Compound Name4-[2-(1-oxidopyridin-1-ium-3-yl)-4-(trifluoromethyl)phenoxy]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide
PubChem CID129115210
Molecular FormulaC24H18F3N3O5S2
Molecular Weight549.55 g/mol
Exact Mass549.06
IUPAC Name4-[2-(1-oxidopyridin-1-ium-3-yl)-4-(trifluoromethyl)phenoxy]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide
SMILESO=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCC2Oc1ccc(C(F)(F)F)cc1-c1ccc[n+]([O-])c1
InChIInChI=1S/C24H18F3N3O5S2/c25-24(26,27)16-3-6-20(19(12-16)15-2-1-9-30(31)14-15)35-21-7-10-34-22-13-17(4-5-18(21)22)37(32,33)29-23-28-8-11-36-23/h1-6,8-9,11-14,21H,7,10H2,(H,28,29)
InChIKeyGWAWJEIRJNMXEG-UHFFFAOYSA-N
XLogP5.17
TPSA104.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.55
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(1-oxidopyridin-1-ium-3-yl)-4-(trifluoromethyl)phenoxy]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide?
The IUPAC name of 4-[2-(1-oxidopyridin-1-ium-3-yl)-4-(trifluoromethyl)phenoxy]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide (CID 129115210) is 4-[2-(1-oxidopyridin-1-ium-3-yl)-4-(trifluoromethyl)phenoxy]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide.
What is the SMILES notation for 4-[2-(1-oxidopyridin-1-ium-3-yl)-4-(trifluoromethyl)phenoxy]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide?
The canonical SMILES for 4-[2-(1-oxidopyridin-1-ium-3-yl)-4-(trifluoromethyl)phenoxy]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide is O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCC2Oc1ccc(C(F)(F)F)cc1-c1ccc[n+]([O-])c1.
What is the InChIKey of 4-[2-(1-oxidopyridin-1-ium-3-yl)-4-(trifluoromethyl)phenoxy]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide?
The InChIKey is GWAWJEIRJNMXEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F3N3O5S2/c25-24(26,27)16-3-6-20(19(12-16)15-2-1-9-30(31)14-15)35-21-7-10-34-22-13-17(4-5-18(21)22)37(32,33)29-23-28-8-11-36-23/h1-6,8-9,11-14,21H,7,10H2,(H,28,29).
What are the key properties of 4-[2-(1-oxidopyridin-1-ium-3-yl)-4-(trifluoromethyl)phenoxy]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide?
4-[2-(1-oxidopyridin-1-ium-3-yl)-4-(trifluoromethyl)phenoxy]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide has a molecular weight of 549.55 g/mol, XLogP of 5.17, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1-oxidopyridin-1-ium-3-yl)-4-(trifluoromethyl)phenoxy]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide is sourced from PubChem (CID 129115210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).