3-imino-N-methyl-4-oxocyclohexa-1,5-diene-1-sulfonamide

C7H8N2O3S — CID 163810787

IUPAC3-imino-N-methyl-4-oxocyclohexa-1,5-diene-1-sulfonamide
SMILES[H]/N=C1\C=C(S(=O)(=O)NC)C=CC1=O
InChIInChI=1S/C7H8N2O3S/c1-9-13(11,12)5-2-3-7(10)6(8)4-5/h2-4,8-9H,1H3/b8-6+
InChIKeyNNAWQXAXNWSWEY-SOFGYWHQSA-N
MW200.22 g/mol
LogP-0.42
Rot. Bonds2

About 3-imino-N-methyl-4-oxocyclohexa-1,5-diene-1-sulfonamide

3-imino-N-methyl-4-oxocyclohexa-1,5-diene-1-sulfonamide (PubChem CID 163810787) has the molecular formula C7H8N2O3S and a molecular weight of 200.22 g/mol. Its IUPAC name is 3-imino-N-methyl-4-oxocyclohexa-1,5-diene-1-sulfonamide.

Molecular Properties

Compound Name3-imino-N-methyl-4-oxocyclohexa-1,5-diene-1-sulfonamide
PubChem CID163810787
Molecular FormulaC7H8N2O3S
Molecular Weight200.22 g/mol
Exact Mass200.03
IUPAC Name3-imino-N-methyl-4-oxocyclohexa-1,5-diene-1-sulfonamide
SMILES[H]/N=C1\C=C(S(=O)(=O)NC)C=CC1=O
InChIInChI=1S/C7H8N2O3S/c1-9-13(11,12)5-2-3-7(10)6(8)4-5/h2-4,8-9H,1H3/b8-6+
InChIKeyNNAWQXAXNWSWEY-SOFGYWHQSA-N
XLogP-0.42
TPSA87.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.22
LogP ≤ 5-0.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-imino-N-methyl-4-oxocyclohexa-1,5-diene-1-sulfonamide?
The IUPAC name of 3-imino-N-methyl-4-oxocyclohexa-1,5-diene-1-sulfonamide (CID 163810787) is 3-imino-N-methyl-4-oxocyclohexa-1,5-diene-1-sulfonamide.
What is the SMILES notation for 3-imino-N-methyl-4-oxocyclohexa-1,5-diene-1-sulfonamide?
The canonical SMILES for 3-imino-N-methyl-4-oxocyclohexa-1,5-diene-1-sulfonamide is [H]/N=C1\C=C(S(=O)(=O)NC)C=CC1=O.
What is the InChIKey of 3-imino-N-methyl-4-oxocyclohexa-1,5-diene-1-sulfonamide?
The InChIKey is NNAWQXAXNWSWEY-SOFGYWHQSA-N. The full InChI is InChI=1S/C7H8N2O3S/c1-9-13(11,12)5-2-3-7(10)6(8)4-5/h2-4,8-9H,1H3/b8-6+.
What are the key properties of 3-imino-N-methyl-4-oxocyclohexa-1,5-diene-1-sulfonamide?
3-imino-N-methyl-4-oxocyclohexa-1,5-diene-1-sulfonamide has a molecular weight of 200.22 g/mol, XLogP of -0.42, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-imino-N-methyl-4-oxocyclohexa-1,5-diene-1-sulfonamide is sourced from PubChem (CID 163810787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).