4-tetradecyl-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide

C22H35N3O2S2 — CID 52938854

IUPAC4-tetradecyl-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide
SMILESCCCCCCCCCCCCCCc1ccc(S(=O)(=O)Nc2nncs2)cc1
InChIInChI=1S/C22H35N3O2S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-20-15-17-21(18-16-20)29(26,27)25-22-24-23-19-28-22/h15-19H,2-14H2,1H3,(H,24,25)
InChIKeyYBCPOZWSAZPCTA-UHFFFAOYSA-N
MW437.68 g/mol
LogP6.58
Rot. Bonds16

About 4-tetradecyl-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide

4-tetradecyl-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide (PubChem CID 52938854) has the molecular formula C22H35N3O2S2 and a molecular weight of 437.68 g/mol. Its IUPAC name is 4-tetradecyl-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-tetradecyl-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide
PubChem CID52938854
Molecular FormulaC22H35N3O2S2
Molecular Weight437.68 g/mol
Exact Mass437.22
IUPAC Name4-tetradecyl-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide
SMILESCCCCCCCCCCCCCCc1ccc(S(=O)(=O)Nc2nncs2)cc1
InChIInChI=1S/C22H35N3O2S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-20-15-17-21(18-16-20)29(26,27)25-22-24-23-19-28-22/h15-19H,2-14H2,1H3,(H,24,25)
InChIKeyYBCPOZWSAZPCTA-UHFFFAOYSA-N
XLogP6.58
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.68
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-tetradecyl-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide?
The IUPAC name of 4-tetradecyl-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide (CID 52938854) is 4-tetradecyl-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-tetradecyl-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 4-tetradecyl-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide is CCCCCCCCCCCCCCc1ccc(S(=O)(=O)Nc2nncs2)cc1.
What is the InChIKey of 4-tetradecyl-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide?
The InChIKey is YBCPOZWSAZPCTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N3O2S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-20-15-17-21(18-16-20)29(26,27)25-22-24-23-19-28-22/h15-19H,2-14H2,1H3,(H,24,25).
What are the key properties of 4-tetradecyl-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide?
4-tetradecyl-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide has a molecular weight of 437.68 g/mol, XLogP of 6.58, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tetradecyl-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 52938854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).