N-[5-(5-amino-2-methylphenyl)-1,3,4-thiadiazol-2-yl]ethanesulfonamide

C11H14N4O2S2 — CID 82176914

IUPACN-[5-(5-amino-2-methylphenyl)-1,3,4-thiadiazol-2-yl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1nnc(-c2cc(N)ccc2C)s1
InChIInChI=1S/C11H14N4O2S2/c1-3-19(16,17)15-11-14-13-10(18-11)9-6-8(12)5-4-7(9)2/h4-6H,3,12H2,1-2H3,(H,14,15)
InChIKeyONOVYBUVCQITQW-UHFFFAOYSA-N
MW298.39 g/mol
LogP1.86
Rot. Bonds4

About N-[5-(5-amino-2-methylphenyl)-1,3,4-thiadiazol-2-yl]ethanesulfonamide

N-[5-(5-amino-2-methylphenyl)-1,3,4-thiadiazol-2-yl]ethanesulfonamide (PubChem CID 82176914) has the molecular formula C11H14N4O2S2 and a molecular weight of 298.39 g/mol. Its IUPAC name is N-[5-(5-amino-2-methylphenyl)-1,3,4-thiadiazol-2-yl]ethanesulfonamide.

Molecular Properties

Compound NameN-[5-(5-amino-2-methylphenyl)-1,3,4-thiadiazol-2-yl]ethanesulfonamide
PubChem CID82176914
Molecular FormulaC11H14N4O2S2
Molecular Weight298.39 g/mol
Exact Mass298.06
IUPAC NameN-[5-(5-amino-2-methylphenyl)-1,3,4-thiadiazol-2-yl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1nnc(-c2cc(N)ccc2C)s1
InChIInChI=1S/C11H14N4O2S2/c1-3-19(16,17)15-11-14-13-10(18-11)9-6-8(12)5-4-7(9)2/h4-6H,3,12H2,1-2H3,(H,14,15)
InChIKeyONOVYBUVCQITQW-UHFFFAOYSA-N
XLogP1.86
TPSA97.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 51.86
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 N-[5-(5-amino-2-methylphenyl)-1,3,4-thiadiazol-2-yl]ethanesulfonamide?
The IUPAC name of N-[5-(5-amino-2-methylphenyl)-1,3,4-thiadiazol-2-yl]ethanesulfonamide (CID 82176914) is N-[5-(5-amino-2-methylphenyl)-1,3,4-thiadiazol-2-yl]ethanesulfonamide.
What is the SMILES notation for N-[5-(5-amino-2-methylphenyl)-1,3,4-thiadiazol-2-yl]ethanesulfonamide?
The canonical SMILES for N-[5-(5-amino-2-methylphenyl)-1,3,4-thiadiazol-2-yl]ethanesulfonamide is CCS(=O)(=O)Nc1nnc(-c2cc(N)ccc2C)s1.
What is the InChIKey of N-[5-(5-amino-2-methylphenyl)-1,3,4-thiadiazol-2-yl]ethanesulfonamide?
The InChIKey is ONOVYBUVCQITQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O2S2/c1-3-19(16,17)15-11-14-13-10(18-11)9-6-8(12)5-4-7(9)2/h4-6H,3,12H2,1-2H3,(H,14,15).
What are the key properties of N-[5-(5-amino-2-methylphenyl)-1,3,4-thiadiazol-2-yl]ethanesulfonamide?
N-[5-(5-amino-2-methylphenyl)-1,3,4-thiadiazol-2-yl]ethanesulfonamide has a molecular weight of 298.39 g/mol, XLogP of 1.86, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(5-amino-2-methylphenyl)-1,3,4-thiadiazol-2-yl]ethanesulfonamide is sourced from PubChem (CID 82176914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).