5-amino-N-methylcyclohepta-1,4,6-triene-1-sulfonamide

C8H12N2O2S — CID 146242599

IUPAC5-amino-N-methylcyclohepta-1,4,6-triene-1-sulfonamide
SMILESCNS(=O)(=O)C1=CCC=C(N)C=C1
InChIInChI=1S/C8H12N2O2S/c1-10-13(11,12)8-4-2-3-7(9)5-6-8/h3-6,10H,2,9H2,1H3
InChIKeyANZKLUAZVGCZQQ-UHFFFAOYSA-N
MW200.26 g/mol
LogP0.22
Rot. Bonds2

About 5-amino-N-methylcyclohepta-1,4,6-triene-1-sulfonamide

5-amino-N-methylcyclohepta-1,4,6-triene-1-sulfonamide (PubChem CID 146242599) has the molecular formula C8H12N2O2S and a molecular weight of 200.26 g/mol. Its IUPAC name is 5-amino-N-methylcyclohepta-1,4,6-triene-1-sulfonamide.

Molecular Properties

Compound Name5-amino-N-methylcyclohepta-1,4,6-triene-1-sulfonamide
PubChem CID146242599
Molecular FormulaC8H12N2O2S
Molecular Weight200.26 g/mol
Exact Mass200.06
IUPAC Name5-amino-N-methylcyclohepta-1,4,6-triene-1-sulfonamide
SMILESCNS(=O)(=O)C1=CCC=C(N)C=C1
InChIInChI=1S/C8H12N2O2S/c1-10-13(11,12)8-4-2-3-7(9)5-6-8/h3-6,10H,2,9H2,1H3
InChIKeyANZKLUAZVGCZQQ-UHFFFAOYSA-N
XLogP0.22
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.26
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-amino-N-methylcyclohepta-1,4,6-triene-1-sulfonamide?
The IUPAC name of 5-amino-N-methylcyclohepta-1,4,6-triene-1-sulfonamide (CID 146242599) is 5-amino-N-methylcyclohepta-1,4,6-triene-1-sulfonamide.
What is the SMILES notation for 5-amino-N-methylcyclohepta-1,4,6-triene-1-sulfonamide?
The canonical SMILES for 5-amino-N-methylcyclohepta-1,4,6-triene-1-sulfonamide is CNS(=O)(=O)C1=CCC=C(N)C=C1.
What is the InChIKey of 5-amino-N-methylcyclohepta-1,4,6-triene-1-sulfonamide?
The InChIKey is ANZKLUAZVGCZQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2S/c1-10-13(11,12)8-4-2-3-7(9)5-6-8/h3-6,10H,2,9H2,1H3.
What are the key properties of 5-amino-N-methylcyclohepta-1,4,6-triene-1-sulfonamide?
5-amino-N-methylcyclohepta-1,4,6-triene-1-sulfonamide has a molecular weight of 200.26 g/mol, XLogP of 0.22, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-methylcyclohepta-1,4,6-triene-1-sulfonamide is sourced from PubChem (CID 146242599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).