4-butyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide

C13H17N3O2S2 — CID 2059558

IUPAC4-butyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide
SMILESCCCCc1ccc(S(=O)(=O)Nc2nnc(C)s2)cc1
InChIInChI=1S/C13H17N3O2S2/c1-3-4-5-11-6-8-12(9-7-11)20(17,18)16-13-15-14-10(2)19-13/h6-9H,3-5H2,1-2H3,(H,15,16)
InChIKeyPCBMWOILSPALPE-UHFFFAOYSA-N
MW311.43 g/mol
LogP2.99
Rot. Bonds6

About 4-butyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide

4-butyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide (PubChem CID 2059558) has the molecular formula C13H17N3O2S2 and a molecular weight of 311.43 g/mol. Its IUPAC name is 4-butyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-butyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide
PubChem CID2059558
Molecular FormulaC13H17N3O2S2
Molecular Weight311.43 g/mol
Exact Mass311.08
IUPAC Name4-butyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide
SMILESCCCCc1ccc(S(=O)(=O)Nc2nnc(C)s2)cc1
InChIInChI=1S/C13H17N3O2S2/c1-3-4-5-11-6-8-12(9-7-11)20(17,18)16-13-15-14-10(2)19-13/h6-9H,3-5H2,1-2H3,(H,15,16)
InChIKeyPCBMWOILSPALPE-UHFFFAOYSA-N
XLogP2.99
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-butyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide?
The IUPAC name of 4-butyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide (CID 2059558) is 4-butyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-butyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 4-butyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide is CCCCc1ccc(S(=O)(=O)Nc2nnc(C)s2)cc1.
What is the InChIKey of 4-butyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide?
The InChIKey is PCBMWOILSPALPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2S2/c1-3-4-5-11-6-8-12(9-7-11)20(17,18)16-13-15-14-10(2)19-13/h6-9H,3-5H2,1-2H3,(H,15,16).
What are the key properties of 4-butyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide?
4-butyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide has a molecular weight of 311.43 g/mol, XLogP of 2.99, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 2059558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).