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

C15H14N4O2S3 — CID 52921310

IUPAC4-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]benzenesulfonamide
SMILESCc1ccc(Nc2nnc(Sc3ccc(S(N)(=O)=O)cc3)s2)cc1
InChIInChI=1S/C15H14N4O2S3/c1-10-2-4-11(5-3-10)17-14-18-19-15(23-14)22-12-6-8-13(9-7-12)24(16,20)21/h2-9H,1H3,(H,17,18)(H2,16,20,21)
InChIKeyCQWSHKKVXZDXCR-UHFFFAOYSA-N
MW378.50 g/mol
LogP3.39
Rot. Bonds5

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

4-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]benzenesulfonamide (PubChem CID 52921310) has the molecular formula C15H14N4O2S3 and a molecular weight of 378.50 g/mol. Its IUPAC name is 4-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]benzenesulfonamide
PubChem CID52921310
Molecular FormulaC15H14N4O2S3
Molecular Weight378.50 g/mol
Exact Mass378.03
IUPAC Name4-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]benzenesulfonamide
SMILESCc1ccc(Nc2nnc(Sc3ccc(S(N)(=O)=O)cc3)s2)cc1
InChIInChI=1S/C15H14N4O2S3/c1-10-2-4-11(5-3-10)17-14-18-19-15(23-14)22-12-6-8-13(9-7-12)24(16,20)21/h2-9H,1H3,(H,17,18)(H2,16,20,21)
InChIKeyCQWSHKKVXZDXCR-UHFFFAOYSA-N
XLogP3.39
TPSA97.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.50
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]benzenesulfonamide?
The IUPAC name of 4-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]benzenesulfonamide (CID 52921310) is 4-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]benzenesulfonamide.
What is the SMILES notation for 4-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]benzenesulfonamide?
The canonical SMILES for 4-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]benzenesulfonamide is Cc1ccc(Nc2nnc(Sc3ccc(S(N)(=O)=O)cc3)s2)cc1.
What is the InChIKey of 4-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]benzenesulfonamide?
The InChIKey is CQWSHKKVXZDXCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O2S3/c1-10-2-4-11(5-3-10)17-14-18-19-15(23-14)22-12-6-8-13(9-7-12)24(16,20)21/h2-9H,1H3,(H,17,18)(H2,16,20,21).
What are the key properties of 4-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]benzenesulfonamide?
4-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]benzenesulfonamide has a molecular weight of 378.50 g/mol, XLogP of 3.39, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]benzenesulfonamide is sourced from PubChem (CID 52921310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).