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

C12H15N3O2S2 — CID 53323734

IUPAC4-butyl-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide
SMILESCCCCc1ccc(S(=O)(=O)Nc2nncs2)cc1
InChIInChI=1S/C12H15N3O2S2/c1-2-3-4-10-5-7-11(8-6-10)19(16,17)15-12-14-13-9-18-12/h5-9H,2-4H2,1H3,(H,14,15)
InChIKeyOTPUUDOLWVWUGE-UHFFFAOYSA-N
MW297.41 g/mol
LogP2.68
Rot. Bonds6

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

4-butyl-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide (PubChem CID 53323734) has the molecular formula C12H15N3O2S2 and a molecular weight of 297.41 g/mol. Its IUPAC name is 4-butyl-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-butyl-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide
PubChem CID53323734
Molecular FormulaC12H15N3O2S2
Molecular Weight297.41 g/mol
Exact Mass297.06
IUPAC Name4-butyl-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide
SMILESCCCCc1ccc(S(=O)(=O)Nc2nncs2)cc1
InChIInChI=1S/C12H15N3O2S2/c1-2-3-4-10-5-7-11(8-6-10)19(16,17)15-12-14-13-9-18-12/h5-9H,2-4H2,1H3,(H,14,15)
InChIKeyOTPUUDOLWVWUGE-UHFFFAOYSA-N
XLogP2.68
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.41
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-butyl-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide?
The IUPAC name of 4-butyl-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide (CID 53323734) is 4-butyl-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-butyl-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 4-butyl-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide is CCCCc1ccc(S(=O)(=O)Nc2nncs2)cc1.
What is the InChIKey of 4-butyl-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide?
The InChIKey is OTPUUDOLWVWUGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2S2/c1-2-3-4-10-5-7-11(8-6-10)19(16,17)15-12-14-13-9-18-12/h5-9H,2-4H2,1H3,(H,14,15).
What are the key properties of 4-butyl-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide?
4-butyl-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide has a molecular weight of 297.41 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 53323734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).