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

C13H17N3O2S2 — CID 103740843

IUPAC2-methyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide
SMILESCc1ccccc1S(=O)(=O)Nc1nnc(CC(C)C)s1
InChIInChI=1S/C13H17N3O2S2/c1-9(2)8-12-14-15-13(19-12)16-20(17,18)11-7-5-4-6-10(11)3/h4-7,9H,8H2,1-3H3,(H,15,16)
InChIKeyLNZWYLHHODYXTA-UHFFFAOYSA-N
MW311.43 g/mol
LogP2.85
Rot. Bonds5

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

2-methyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide (PubChem CID 103740843) has the molecular formula C13H17N3O2S2 and a molecular weight of 311.43 g/mol. Its IUPAC name is 2-methyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name2-methyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide
PubChem CID103740843
Molecular FormulaC13H17N3O2S2
Molecular Weight311.43 g/mol
Exact Mass311.08
IUPAC Name2-methyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide
SMILESCc1ccccc1S(=O)(=O)Nc1nnc(CC(C)C)s1
InChIInChI=1S/C13H17N3O2S2/c1-9(2)8-12-14-15-13(19-12)16-20(17,18)11-7-5-4-6-10(11)3/h4-7,9H,8H2,1-3H3,(H,15,16)
InChIKeyLNZWYLHHODYXTA-UHFFFAOYSA-N
XLogP2.85
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide?
The IUPAC name of 2-methyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide (CID 103740843) is 2-methyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide.
What is the SMILES notation for 2-methyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide?
The canonical SMILES for 2-methyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide is Cc1ccccc1S(=O)(=O)Nc1nnc(CC(C)C)s1.
What is the InChIKey of 2-methyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide?
The InChIKey is LNZWYLHHODYXTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2S2/c1-9(2)8-12-14-15-13(19-12)16-20(17,18)11-7-5-4-6-10(11)3/h4-7,9H,8H2,1-3H3,(H,15,16).
What are the key properties of 2-methyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide?
2-methyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide has a molecular weight of 311.43 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide is sourced from PubChem (CID 103740843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).