4-cyano-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide

C13H14N4O2S2 — CID 103740834

IUPAC4-cyano-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide
SMILESCC(C)Cc1nnc(NS(=O)(=O)c2ccc(C#N)cc2)s1
InChIInChI=1S/C13H14N4O2S2/c1-9(2)7-12-15-16-13(20-12)17-21(18,19)11-5-3-10(8-14)4-6-11/h3-6,9H,7H2,1-2H3,(H,16,17)
InChIKeyWFNISICGABXSAA-UHFFFAOYSA-N
MW322.42 g/mol
LogP2.41
Rot. Bonds5

About 4-cyano-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide

4-cyano-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide (PubChem CID 103740834) has the molecular formula C13H14N4O2S2 and a molecular weight of 322.42 g/mol. Its IUPAC name is 4-cyano-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-cyano-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide
PubChem CID103740834
Molecular FormulaC13H14N4O2S2
Molecular Weight322.42 g/mol
Exact Mass322.06
IUPAC Name4-cyano-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide
SMILESCC(C)Cc1nnc(NS(=O)(=O)c2ccc(C#N)cc2)s1
InChIInChI=1S/C13H14N4O2S2/c1-9(2)7-12-15-16-13(20-12)17-21(18,19)11-5-3-10(8-14)4-6-11/h3-6,9H,7H2,1-2H3,(H,16,17)
InChIKeyWFNISICGABXSAA-UHFFFAOYSA-N
XLogP2.41
TPSA95.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.42
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-4-methylbenzenesulfonamide
CID 777661
N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-4-fluorobenzenesulfonamide
CID 846181
4-butyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide
CID 2059558
p-Toluenesulfonamide, N-(5-isobutyl-1,3,4-thiadiazol-2-yl)-
CID 97034
N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-4-methylbenzenesulfonamide
CID 769155
N-(5-Propyl-[1,3,4]thiadiazol-2-yl)-benzenesulfonamide
CID 805926
N-(5-Phenethyl-[1,3,4]thiadiazol-2-yl)-methanesulfonamide
CID 1094110
2,4,6-trimethyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide
CID 685437
N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1-phenylmethanesulfonamide
CID 795491
2-Methyl-5-[({[(4-methylphenyl)sulfonyl]amino}carbonyl)amino]-1,3,4-thiadiazole
CID 3812266
N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-4-methylbenzenesulfonamide
CID 829673
N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-4-methylbenzenesulfonamide
CID 769153

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide?
The IUPAC name of 4-cyano-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide (CID 103740834) is 4-cyano-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-cyano-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide?
The canonical SMILES for 4-cyano-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide is CC(C)Cc1nnc(NS(=O)(=O)c2ccc(C#N)cc2)s1.
What is the InChIKey of 4-cyano-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide?
The InChIKey is WFNISICGABXSAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O2S2/c1-9(2)7-12-15-16-13(20-12)17-21(18,19)11-5-3-10(8-14)4-6-11/h3-6,9H,7H2,1-2H3,(H,16,17).
What are the key properties of 4-cyano-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide?
4-cyano-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide has a molecular weight of 322.42 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide is sourced from PubChem (CID 103740834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).