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

C13H18N4O2S2 — CID 106259735

IUPAC3-amino-2-methyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide
SMILESCc1c(N)cccc1S(=O)(=O)Nc1nnc(CC(C)C)s1
InChIInChI=1S/C13H18N4O2S2/c1-8(2)7-12-15-16-13(20-12)17-21(18,19)11-6-4-5-10(14)9(11)3/h4-6,8H,7,14H2,1-3H3,(H,16,17)
InChIKeyYLIAISVISSJVHQ-UHFFFAOYSA-N
MW326.45 g/mol
LogP2.43
Rot. Bonds5

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

3-amino-2-methyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide (PubChem CID 106259735) has the molecular formula C13H18N4O2S2 and a molecular weight of 326.45 g/mol. Its IUPAC name is 3-amino-2-methyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name3-amino-2-methyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide
PubChem CID106259735
Molecular FormulaC13H18N4O2S2
Molecular Weight326.45 g/mol
Exact Mass326.09
IUPAC Name3-amino-2-methyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide
SMILESCc1c(N)cccc1S(=O)(=O)Nc1nnc(CC(C)C)s1
InChIInChI=1S/C13H18N4O2S2/c1-8(2)7-12-15-16-13(20-12)17-21(18,19)11-6-4-5-10(14)9(11)3/h4-6,8H,7,14H2,1-3H3,(H,16,17)
InChIKeyYLIAISVISSJVHQ-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 3-amino-2-methyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide?
The IUPAC name of 3-amino-2-methyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide (CID 106259735) is 3-amino-2-methyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide.
What is the SMILES notation for 3-amino-2-methyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide?
The canonical SMILES for 3-amino-2-methyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide is Cc1c(N)cccc1S(=O)(=O)Nc1nnc(CC(C)C)s1.
What is the InChIKey of 3-amino-2-methyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide?
The InChIKey is YLIAISVISSJVHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O2S2/c1-8(2)7-12-15-16-13(20-12)17-21(18,19)11-6-4-5-10(14)9(11)3/h4-6,8H,7,14H2,1-3H3,(H,16,17).
What are the key properties of 3-amino-2-methyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide?
3-amino-2-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 3-amino-2-methyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide is sourced from PubChem (CID 106259735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).