4-[[5-[4-(trifluoromethyl)anilino]-1,3,4-thiadiazol-2-yl]sulfanyl]benzenesulfonamide

C15H11F3N4O2S3 — CID 52921311

IUPAC4-[[5-[4-(trifluoromethyl)anilino]-1,3,4-thiadiazol-2-yl]sulfanyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(Sc2nnc(Nc3ccc(C(F)(F)F)cc3)s2)cc1
InChIInChI=1S/C15H11F3N4O2S3/c16-15(17,18)9-1-3-10(4-2-9)20-13-21-22-14(26-13)25-11-5-7-12(8-6-11)27(19,23)24/h1-8H,(H,20,21)(H2,19,23,24)
InChIKeyNQUSONNQKOTVFU-UHFFFAOYSA-N
MW432.47 g/mol
LogP4.10
Rot. Bonds5

About 4-[[5-[4-(trifluoromethyl)anilino]-1,3,4-thiadiazol-2-yl]sulfanyl]benzenesulfonamide

4-[[5-[4-(trifluoromethyl)anilino]-1,3,4-thiadiazol-2-yl]sulfanyl]benzenesulfonamide (PubChem CID 52921311) has the molecular formula C15H11F3N4O2S3 and a molecular weight of 432.47 g/mol. Its IUPAC name is 4-[[5-[4-(trifluoromethyl)anilino]-1,3,4-thiadiazol-2-yl]sulfanyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[[5-[4-(trifluoromethyl)anilino]-1,3,4-thiadiazol-2-yl]sulfanyl]benzenesulfonamide
PubChem CID52921311
Molecular FormulaC15H11F3N4O2S3
Molecular Weight432.47 g/mol
Exact Mass432.00
IUPAC Name4-[[5-[4-(trifluoromethyl)anilino]-1,3,4-thiadiazol-2-yl]sulfanyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(Sc2nnc(Nc3ccc(C(F)(F)F)cc3)s2)cc1
InChIInChI=1S/C15H11F3N4O2S3/c16-15(17,18)9-1-3-10(4-2-9)20-13-21-22-14(26-13)25-11-5-7-12(8-6-11)27(19,23)24/h1-8H,(H,20,21)(H2,19,23,24)
InChIKeyNQUSONNQKOTVFU-UHFFFAOYSA-N
XLogP4.10
TPSA97.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.47
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[4-(trifluoromethyl)anilino]-1,3,4-thiadiazol-2-yl]sulfanyl]benzenesulfonamide?
The IUPAC name of 4-[[5-[4-(trifluoromethyl)anilino]-1,3,4-thiadiazol-2-yl]sulfanyl]benzenesulfonamide (CID 52921311) is 4-[[5-[4-(trifluoromethyl)anilino]-1,3,4-thiadiazol-2-yl]sulfanyl]benzenesulfonamide.
What is the SMILES notation for 4-[[5-[4-(trifluoromethyl)anilino]-1,3,4-thiadiazol-2-yl]sulfanyl]benzenesulfonamide?
The canonical SMILES for 4-[[5-[4-(trifluoromethyl)anilino]-1,3,4-thiadiazol-2-yl]sulfanyl]benzenesulfonamide is NS(=O)(=O)c1ccc(Sc2nnc(Nc3ccc(C(F)(F)F)cc3)s2)cc1.
What is the InChIKey of 4-[[5-[4-(trifluoromethyl)anilino]-1,3,4-thiadiazol-2-yl]sulfanyl]benzenesulfonamide?
The InChIKey is NQUSONNQKOTVFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3N4O2S3/c16-15(17,18)9-1-3-10(4-2-9)20-13-21-22-14(26-13)25-11-5-7-12(8-6-11)27(19,23)24/h1-8H,(H,20,21)(H2,19,23,24).
What are the key properties of 4-[[5-[4-(trifluoromethyl)anilino]-1,3,4-thiadiazol-2-yl]sulfanyl]benzenesulfonamide?
4-[[5-[4-(trifluoromethyl)anilino]-1,3,4-thiadiazol-2-yl]sulfanyl]benzenesulfonamide has a molecular weight of 432.47 g/mol, XLogP of 4.10, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[4-(trifluoromethyl)anilino]-1,3,4-thiadiazol-2-yl]sulfanyl]benzenesulfonamide is sourced from PubChem (CID 52921311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).