4-butoxy-N-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)benzenesulfonamide

C15H21N3O3S2 — CID 21081346

IUPAC4-butoxy-N-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)benzenesulfonamide
SMILESCCCCOc1ccc(S(=O)(=O)Nc2nc(C(C)C)ns2)cc1
InChIInChI=1S/C15H21N3O3S2/c1-4-5-10-21-12-6-8-13(9-7-12)23(19,20)18-15-16-14(11(2)3)17-22-15/h6-9,11H,4-5,10H2,1-3H3,(H,16,17,18)
InChIKeyCJRICQAORNGYOS-UHFFFAOYSA-N
MW355.49 g/mol
LogP3.64
Rot. Bonds8

About 4-butoxy-N-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)benzenesulfonamide

4-butoxy-N-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)benzenesulfonamide (PubChem CID 21081346) has the molecular formula C15H21N3O3S2 and a molecular weight of 355.49 g/mol. Its IUPAC name is 4-butoxy-N-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-butoxy-N-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)benzenesulfonamide
PubChem CID21081346
Molecular FormulaC15H21N3O3S2
Molecular Weight355.49 g/mol
Exact Mass355.10
IUPAC Name4-butoxy-N-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)benzenesulfonamide
SMILESCCCCOc1ccc(S(=O)(=O)Nc2nc(C(C)C)ns2)cc1
InChIInChI=1S/C15H21N3O3S2/c1-4-5-10-21-12-6-8-13(9-7-12)23(19,20)18-15-16-14(11(2)3)17-22-15/h6-9,11H,4-5,10H2,1-3H3,(H,16,17,18)
InChIKeyCJRICQAORNGYOS-UHFFFAOYSA-N
XLogP3.64
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.49
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-butoxy-N-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The IUPAC name of 4-butoxy-N-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)benzenesulfonamide (CID 21081346) is 4-butoxy-N-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)benzenesulfonamide.
What is the SMILES notation for 4-butoxy-N-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The canonical SMILES for 4-butoxy-N-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)benzenesulfonamide is CCCCOc1ccc(S(=O)(=O)Nc2nc(C(C)C)ns2)cc1.
What is the InChIKey of 4-butoxy-N-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The InChIKey is CJRICQAORNGYOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3S2/c1-4-5-10-21-12-6-8-13(9-7-12)23(19,20)18-15-16-14(11(2)3)17-22-15/h6-9,11H,4-5,10H2,1-3H3,(H,16,17,18).
What are the key properties of 4-butoxy-N-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)benzenesulfonamide?
4-butoxy-N-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)benzenesulfonamide has a molecular weight of 355.49 g/mol, XLogP of 3.64, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-N-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 21081346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).