4-[2-[4-octoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]benzenesulfonamide

C24H28F3N3O3S2 — CID 58791906

IUPAC4-[2-[4-octoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]benzenesulfonamide
SMILESCCCCCCCCOc1ccc(Nc2nc(-c3ccc(S(N)(=O)=O)cc3)cs2)cc1C(F)(F)F
InChIInChI=1S/C24H28F3N3O3S2/c1-2-3-4-5-6-7-14-33-22-13-10-18(15-20(22)24(25,26)27)29-23-30-21(16-34-23)17-8-11-19(12-9-17)35(28,31)32/h8-13,15-16H,2-7,14H2,1H3,(H,29,30)(H2,28,31,32)
InChIKeyYBCPNIRNTRZNLK-UHFFFAOYSA-N
MW527.63 g/mol
LogP6.96
Rot. Bonds12

About 4-[2-[4-octoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]benzenesulfonamide

4-[2-[4-octoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]benzenesulfonamide (PubChem CID 58791906) has the molecular formula C24H28F3N3O3S2 and a molecular weight of 527.63 g/mol. Its IUPAC name is 4-[2-[4-octoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[2-[4-octoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]benzenesulfonamide
PubChem CID58791906
Molecular FormulaC24H28F3N3O3S2
Molecular Weight527.63 g/mol
Exact Mass527.15
IUPAC Name4-[2-[4-octoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]benzenesulfonamide
SMILESCCCCCCCCOc1ccc(Nc2nc(-c3ccc(S(N)(=O)=O)cc3)cs2)cc1C(F)(F)F
InChIInChI=1S/C24H28F3N3O3S2/c1-2-3-4-5-6-7-14-33-22-13-10-18(15-20(22)24(25,26)27)29-23-30-21(16-34-23)17-8-11-19(12-9-17)35(28,31)32/h8-13,15-16H,2-7,14H2,1H3,(H,29,30)(H2,28,31,32)
InChIKeyYBCPNIRNTRZNLK-UHFFFAOYSA-N
XLogP6.96
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.63
LogP ≤ 56.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-octoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]benzenesulfonamide?
The IUPAC name of 4-[2-[4-octoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]benzenesulfonamide (CID 58791906) is 4-[2-[4-octoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]benzenesulfonamide.
What is the SMILES notation for 4-[2-[4-octoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]benzenesulfonamide?
The canonical SMILES for 4-[2-[4-octoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]benzenesulfonamide is CCCCCCCCOc1ccc(Nc2nc(-c3ccc(S(N)(=O)=O)cc3)cs2)cc1C(F)(F)F.
What is the InChIKey of 4-[2-[4-octoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]benzenesulfonamide?
The InChIKey is YBCPNIRNTRZNLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3N3O3S2/c1-2-3-4-5-6-7-14-33-22-13-10-18(15-20(22)24(25,26)27)29-23-30-21(16-34-23)17-8-11-19(12-9-17)35(28,31)32/h8-13,15-16H,2-7,14H2,1H3,(H,29,30)(H2,28,31,32).
What are the key properties of 4-[2-[4-octoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]benzenesulfonamide?
4-[2-[4-octoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]benzenesulfonamide has a molecular weight of 527.63 g/mol, XLogP of 6.96, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-octoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]benzenesulfonamide is sourced from PubChem (CID 58791906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).