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

C14H11FN4O2S3 — CID 52921309

IUPAC4-[[5-(4-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(Sc2nnc(Nc3ccc(F)cc3)s2)cc1
InChIInChI=1S/C14H11FN4O2S3/c15-9-1-3-10(4-2-9)17-13-18-19-14(23-13)22-11-5-7-12(8-6-11)24(16,20)21/h1-8H,(H,17,18)(H2,16,20,21)
InChIKeyMSNVIQPZFVBJHA-UHFFFAOYSA-N
MW382.47 g/mol
LogP3.22
Rot. Bonds5

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

4-[[5-(4-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]benzenesulfonamide (PubChem CID 52921309) has the molecular formula C14H11FN4O2S3 and a molecular weight of 382.47 g/mol. Its IUPAC name is 4-[[5-(4-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[[5-(4-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]benzenesulfonamide
PubChem CID52921309
Molecular FormulaC14H11FN4O2S3
Molecular Weight382.47 g/mol
Exact Mass382.00
IUPAC Name4-[[5-(4-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(Sc2nnc(Nc3ccc(F)cc3)s2)cc1
InChIInChI=1S/C14H11FN4O2S3/c15-9-1-3-10(4-2-9)17-13-18-19-14(23-13)22-11-5-7-12(8-6-11)24(16,20)21/h1-8H,(H,17,18)(H2,16,20,21)
InChIKeyMSNVIQPZFVBJHA-UHFFFAOYSA-N
XLogP3.22
TPSA97.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.47
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-(4-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]benzenesulfonamide?
The IUPAC name of 4-[[5-(4-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]benzenesulfonamide (CID 52921309) is 4-[[5-(4-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]benzenesulfonamide.
What is the SMILES notation for 4-[[5-(4-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]benzenesulfonamide?
The canonical SMILES for 4-[[5-(4-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]benzenesulfonamide is NS(=O)(=O)c1ccc(Sc2nnc(Nc3ccc(F)cc3)s2)cc1.
What is the InChIKey of 4-[[5-(4-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]benzenesulfonamide?
The InChIKey is MSNVIQPZFVBJHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11FN4O2S3/c15-9-1-3-10(4-2-9)17-13-18-19-14(23-13)22-11-5-7-12(8-6-11)24(16,20)21/h1-8H,(H,17,18)(H2,16,20,21).
What are the key properties of 4-[[5-(4-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]benzenesulfonamide?
4-[[5-(4-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]benzenesulfonamide has a molecular weight of 382.47 g/mol, XLogP of 3.22, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(4-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]benzenesulfonamide is sourced from PubChem (CID 52921309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).