N-[2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-3,4-dioxocyclobuten-1-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide

C21H21N5O5S — CID 118737855

About N-[2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-3,4-dioxocyclobuten-1-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide

N-[2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-3,4-dioxocyclobuten-1-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide (PubChem CID 118737855) has the molecular formula C21H21N5O5S and a molecular weight of 455.50 g/mol. Its IUPAC name is N-[2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-3,4-dioxocyclobuten-1-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide.

Molecular Properties

• Compound Name: N-[2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-3,4-dioxocyclobuten-1-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
• PubChem CID: 118737855
• Molecular Formula: C21H21N5O5S
• Molecular Weight: 455.50 g/mol
• Exact Mass: 455.13
• IUPAC Name: N-[2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-3,4-dioxocyclobuten-1-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
• SMILES: Cc1noc(C)c1S(=O)(=O)Nc1c(N2CCN(Cc3ccc(C#N)cc3)CC2)c(=O)c1=O
• InChI: InChI=1S/C21H21N5O5S/c1-13-21(14(2)31-23-13)32(29,30)24-17-18(20(28)19(17)27)26-9-7-25(8-10-26)12-16-5-3-15(11-22)4-6-16/h3-6,24H,7-10,12H2,1-2H3
• InChIKey: FIGUXKGBFSUUAL-UHFFFAOYSA-N
• XLogP: 0.88
• TPSA: 136.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.50
LogP ≤ 5	0.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-3,4-dioxocyclobuten-1-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide?

The IUPAC name of N-[2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-3,4-dioxocyclobuten-1-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide (CID 118737855) is N-[2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-3,4-dioxocyclobuten-1-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide.

What is the SMILES notation for N-[2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-3,4-dioxocyclobuten-1-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide?

The canonical SMILES for N-[2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-3,4-dioxocyclobuten-1-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide is Cc1noc(C)c1S(=O)(=O)Nc1c(N2CCN(Cc3ccc(C#N)cc3)CC2)c(=O)c1=O.

What is the InChIKey of N-[2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-3,4-dioxocyclobuten-1-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide?

The InChIKey is FIGUXKGBFSUUAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O5S/c1-13-21(14(2)31-23-13)32(29,30)24-17-18(20(28)19(17)27)26-9-7-25(8-10-26)12-16-5-3-15(11-22)4-6-16/h3-6,24H,7-10,12H2,1-2H3.

What are the key properties of N-[2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-3,4-dioxocyclobuten-1-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide?

N-[2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-3,4-dioxocyclobuten-1-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide has a molecular weight of 455.50 g/mol, XLogP of 0.88, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-3,4-dioxocyclobuten-1-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide is sourced from PubChem (CID 118737855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).