5-[(4-dodecylphenyl)sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide

C20H32N4O4S3 — CID 53326304

IUPAC5-[(4-dodecylphenyl)sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide
SMILESCCCCCCCCCCCCc1ccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1
InChIInChI=1S/C20H32N4O4S3/c1-2-3-4-5-6-7-8-9-10-11-12-17-13-15-18(16-14-17)31(27,28)24-19-22-23-20(29-19)30(21,25)26/h13-16H,2-12H2,1H3,(H,22,24)(H2,21,25,26)
InChIKeyFLHFDHASGBHRBU-UHFFFAOYSA-N
MW488.70 g/mol
LogP4.45
Rot. Bonds15

About 5-[(4-dodecylphenyl)sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide

5-[(4-dodecylphenyl)sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide (PubChem CID 53326304) has the molecular formula C20H32N4O4S3 and a molecular weight of 488.70 g/mol. Its IUPAC name is 5-[(4-dodecylphenyl)sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide.

Molecular Properties

Compound Name5-[(4-dodecylphenyl)sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide
PubChem CID53326304
Molecular FormulaC20H32N4O4S3
Molecular Weight488.70 g/mol
Exact Mass488.16
IUPAC Name5-[(4-dodecylphenyl)sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide
SMILESCCCCCCCCCCCCc1ccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1
InChIInChI=1S/C20H32N4O4S3/c1-2-3-4-5-6-7-8-9-10-11-12-17-13-15-18(16-14-17)31(27,28)24-19-22-23-20(29-19)30(21,25)26/h13-16H,2-12H2,1H3,(H,22,24)(H2,21,25,26)
InChIKeyFLHFDHASGBHRBU-UHFFFAOYSA-N
XLogP4.45
TPSA132.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.70
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-[(4-dodecylphenyl)sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[(4-dodecylphenyl)sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide?
The IUPAC name of 5-[(4-dodecylphenyl)sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide (CID 53326304) is 5-[(4-dodecylphenyl)sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide.
What is the SMILES notation for 5-[(4-dodecylphenyl)sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide?
The canonical SMILES for 5-[(4-dodecylphenyl)sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide is CCCCCCCCCCCCc1ccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1.
What is the InChIKey of 5-[(4-dodecylphenyl)sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide?
The InChIKey is FLHFDHASGBHRBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O4S3/c1-2-3-4-5-6-7-8-9-10-11-12-17-13-15-18(16-14-17)31(27,28)24-19-22-23-20(29-19)30(21,25)26/h13-16H,2-12H2,1H3,(H,22,24)(H2,21,25,26).
What are the key properties of 5-[(4-dodecylphenyl)sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide?
5-[(4-dodecylphenyl)sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide has a molecular weight of 488.70 g/mol, XLogP of 4.45, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-dodecylphenyl)sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide is sourced from PubChem (CID 53326304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).