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

C13H15N3O3S2 — CID 21081340

IUPAC4-acetyl-N-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)benzenesulfonamide
SMILESCC(=O)c1ccc(S(=O)(=O)Nc2nc(C(C)C)ns2)cc1
InChIInChI=1S/C13H15N3O3S2/c1-8(2)12-14-13(20-15-12)16-21(18,19)11-6-4-10(5-7-11)9(3)17/h4-8H,1-3H3,(H,14,15,16)
InChIKeyPSZGJSKIDBNXNO-UHFFFAOYSA-N
MW325.42 g/mol
LogP2.66
Rot. Bonds5

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

4-acetyl-N-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)benzenesulfonamide (PubChem CID 21081340) has the molecular formula C13H15N3O3S2 and a molecular weight of 325.42 g/mol. Its IUPAC name is 4-acetyl-N-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-acetyl-N-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)benzenesulfonamide
PubChem CID21081340
Molecular FormulaC13H15N3O3S2
Molecular Weight325.42 g/mol
Exact Mass325.06
IUPAC Name4-acetyl-N-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)benzenesulfonamide
SMILESCC(=O)c1ccc(S(=O)(=O)Nc2nc(C(C)C)ns2)cc1
InChIInChI=1S/C13H15N3O3S2/c1-8(2)12-14-13(20-15-12)16-21(18,19)11-6-4-10(5-7-11)9(3)17/h4-8H,1-3H3,(H,14,15,16)
InChIKeyPSZGJSKIDBNXNO-UHFFFAOYSA-N
XLogP2.66
TPSA89.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.42
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The IUPAC name of 4-acetyl-N-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)benzenesulfonamide (CID 21081340) is 4-acetyl-N-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)benzenesulfonamide.
What is the SMILES notation for 4-acetyl-N-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The canonical SMILES for 4-acetyl-N-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)benzenesulfonamide is CC(=O)c1ccc(S(=O)(=O)Nc2nc(C(C)C)ns2)cc1.
What is the InChIKey of 4-acetyl-N-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The InChIKey is PSZGJSKIDBNXNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3S2/c1-8(2)12-14-13(20-15-12)16-21(18,19)11-6-4-10(5-7-11)9(3)17/h4-8H,1-3H3,(H,14,15,16).
What are the key properties of 4-acetyl-N-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)benzenesulfonamide?
4-acetyl-N-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)benzenesulfonamide has a molecular weight of 325.42 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 21081340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).