N-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-1-phenylmethanesulfonamide

C13H17N3O2S3 — CID 6460553

IUPACN-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-1-phenylmethanesulfonamide
SMILESCCC(C)Sc1nnc(NS(=O)(=O)Cc2ccccc2)s1
InChIInChI=1S/C13H17N3O2S3/c1-3-10(2)19-13-15-14-12(20-13)16-21(17,18)9-11-7-5-4-6-8-11/h4-8,10H,3,9H2,1-2H3,(H,14,16)
InChIKeyGTUJSGMBKHZIQR-UHFFFAOYSA-N
MW343.50 g/mol
LogP3.37
Rot. Bonds7

About N-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-1-phenylmethanesulfonamide

N-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-1-phenylmethanesulfonamide (PubChem CID 6460553) has the molecular formula C13H17N3O2S3 and a molecular weight of 343.50 g/mol. Its IUPAC name is N-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-1-phenylmethanesulfonamide.

Molecular Properties

Compound NameN-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-1-phenylmethanesulfonamide
PubChem CID6460553
Molecular FormulaC13H17N3O2S3
Molecular Weight343.50 g/mol
Exact Mass343.05
IUPAC NameN-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-1-phenylmethanesulfonamide
SMILESCCC(C)Sc1nnc(NS(=O)(=O)Cc2ccccc2)s1
InChIInChI=1S/C13H17N3O2S3/c1-3-10(2)19-13-15-14-12(20-13)16-21(17,18)9-11-7-5-4-6-8-11/h4-8,10H,3,9H2,1-2H3,(H,14,16)
InChIKeyGTUJSGMBKHZIQR-UHFFFAOYSA-N
XLogP3.37
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.50
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-1-phenylmethanesulfonamide?
The IUPAC name of N-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-1-phenylmethanesulfonamide (CID 6460553) is N-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-1-phenylmethanesulfonamide.
What is the SMILES notation for N-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-1-phenylmethanesulfonamide?
The canonical SMILES for N-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-1-phenylmethanesulfonamide is CCC(C)Sc1nnc(NS(=O)(=O)Cc2ccccc2)s1.
What is the InChIKey of N-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-1-phenylmethanesulfonamide?
The InChIKey is GTUJSGMBKHZIQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2S3/c1-3-10(2)19-13-15-14-12(20-13)16-21(17,18)9-11-7-5-4-6-8-11/h4-8,10H,3,9H2,1-2H3,(H,14,16).
What are the key properties of N-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-1-phenylmethanesulfonamide?
N-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-1-phenylmethanesulfonamide has a molecular weight of 343.50 g/mol, XLogP of 3.37, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-1-phenylmethanesulfonamide is sourced from PubChem (CID 6460553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).