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

C13H18N4O2S2 — CID 106259722

IUPAC4-amino-3-methyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide
SMILESCc1cc(S(=O)(=O)Nc2nnc(CC(C)C)s2)ccc1N
InChIInChI=1S/C13H18N4O2S2/c1-8(2)6-12-15-16-13(20-12)17-21(18,19)10-4-5-11(14)9(3)7-10/h4-5,7-8H,6,14H2,1-3H3,(H,16,17)
InChIKeyUREPBDBFZFTVKP-UHFFFAOYSA-N
MW326.45 g/mol
LogP2.43
Rot. Bonds5

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

4-amino-3-methyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide (PubChem CID 106259722) has the molecular formula C13H18N4O2S2 and a molecular weight of 326.45 g/mol. Its IUPAC name is 4-amino-3-methyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-amino-3-methyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide
PubChem CID106259722
Molecular FormulaC13H18N4O2S2
Molecular Weight326.45 g/mol
Exact Mass326.09
IUPAC Name4-amino-3-methyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide
SMILESCc1cc(S(=O)(=O)Nc2nnc(CC(C)C)s2)ccc1N
InChIInChI=1S/C13H18N4O2S2/c1-8(2)6-12-15-16-13(20-12)17-21(18,19)10-4-5-11(14)9(3)7-10/h4-5,7-8H,6,14H2,1-3H3,(H,16,17)
InChIKeyUREPBDBFZFTVKP-UHFFFAOYSA-N
XLogP2.43
TPSA97.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.45
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-3-methyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide?
The IUPAC name of 4-amino-3-methyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide (CID 106259722) is 4-amino-3-methyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-amino-3-methyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide?
The canonical SMILES for 4-amino-3-methyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide is Cc1cc(S(=O)(=O)Nc2nnc(CC(C)C)s2)ccc1N.
What is the InChIKey of 4-amino-3-methyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide?
The InChIKey is UREPBDBFZFTVKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O2S2/c1-8(2)6-12-15-16-13(20-12)17-21(18,19)10-4-5-11(14)9(3)7-10/h4-5,7-8H,6,14H2,1-3H3,(H,16,17).
What are the key properties of 4-amino-3-methyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide?
4-amino-3-methyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide has a molecular weight of 326.45 g/mol, XLogP of 2.43, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-methyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide is sourced from PubChem (CID 106259722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).