4-cyano-N-methyl-N-[2-[2-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)hydrazinyl]-2-oxoethyl]benzenesulfonamide

C20H22N4O4S2 — CID 46642500

About 4-cyano-N-methyl-N-[2-[2-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)hydrazinyl]-2-oxoethyl]benzenesulfonamide

4-cyano-N-methyl-N-[2-[2-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)hydrazinyl]-2-oxoethyl]benzenesulfonamide (PubChem CID 46642500) has the molecular formula C20H22N4O4S2 and a molecular weight of 446.55 g/mol. Its IUPAC name is 4-cyano-N-methyl-N-[2-[2-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)hydrazinyl]-2-oxoethyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-cyano-N-methyl-N-[2-[2-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)hydrazinyl]-2-oxoethyl]benzenesulfonamide
• PubChem CID: 46642500
• Molecular Formula: C20H22N4O4S2
• Molecular Weight: 446.55 g/mol
• Exact Mass: 446.11
• IUPAC Name: 4-cyano-N-methyl-N-[2-[2-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)hydrazinyl]-2-oxoethyl]benzenesulfonamide
• SMILES: CC1CCc2sc(C(=O)NNC(=O)CN(C)S(=O)(=O)c3ccc(C#N)cc3)cc2C1
• InChI: InChI=1S/C20H22N4O4S2/c1-13-3-8-17-15(9-13)10-18(29-17)20(26)23-22-19(25)12-24(2)30(27,28)16-6-4-14(11-21)5-7-16/h4-7,10,13H,3,8-9,12H2,1-2H3,(H,22,25)(H,23,26)
• InChIKey: FVMSRIVBDUMPMY-UHFFFAOYSA-N
• XLogP: 1.83
• TPSA: 119.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.55
LogP ≤ 5	1.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-methyl-N-[2-[2-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)hydrazinyl]-2-oxoethyl]benzenesulfonamide?

The IUPAC name of 4-cyano-N-methyl-N-[2-[2-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)hydrazinyl]-2-oxoethyl]benzenesulfonamide (CID 46642500) is 4-cyano-N-methyl-N-[2-[2-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)hydrazinyl]-2-oxoethyl]benzenesulfonamide.

What is the SMILES notation for 4-cyano-N-methyl-N-[2-[2-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)hydrazinyl]-2-oxoethyl]benzenesulfonamide?

The canonical SMILES for 4-cyano-N-methyl-N-[2-[2-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)hydrazinyl]-2-oxoethyl]benzenesulfonamide is CC1CCc2sc(C(=O)NNC(=O)CN(C)S(=O)(=O)c3ccc(C#N)cc3)cc2C1.

What is the InChIKey of 4-cyano-N-methyl-N-[2-[2-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)hydrazinyl]-2-oxoethyl]benzenesulfonamide?

The InChIKey is FVMSRIVBDUMPMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O4S2/c1-13-3-8-17-15(9-13)10-18(29-17)20(26)23-22-19(25)12-24(2)30(27,28)16-6-4-14(11-21)5-7-16/h4-7,10,13H,3,8-9,12H2,1-2H3,(H,22,25)(H,23,26).

What are the key properties of 4-cyano-N-methyl-N-[2-[2-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)hydrazinyl]-2-oxoethyl]benzenesulfonamide?

4-cyano-N-methyl-N-[2-[2-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)hydrazinyl]-2-oxoethyl]benzenesulfonamide has a molecular weight of 446.55 g/mol, XLogP of 1.83, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-cyano-N-methyl-N-[2-[2-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)hydrazinyl]-2-oxoethyl]benzenesulfonamide is sourced from PubChem (CID 46642500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).