(E)-N-[(1R)-1-[3-(2-bicyclo[1.1.0]butanylmethoxy)-4-fluorophenyl]ethyl]-5-(4,6-dioxo-1H-1,3,5-triazin-2-yl)pent-3-ene-1-sulfonamide

C21H25FN4O5S — CID 166839985

About (E)-N-[(1R)-1-[3-(2-bicyclo[1.1.0]butanylmethoxy)-4-fluorophenyl]ethyl]-5-(4,6-dioxo-1H-1,3,5-triazin-2-yl)pent-3-ene-1-sulfonamide

(E)-N-[(1R)-1-[3-(2-bicyclo[1.1.0]butanylmethoxy)-4-fluorophenyl]ethyl]-5-(4,6-dioxo-1H-1,3,5-triazin-2-yl)pent-3-ene-1-sulfonamide (PubChem CID 166839985) has the molecular formula C21H25FN4O5S and a molecular weight of 464.52 g/mol. Its IUPAC name is (E)-N-[(1R)-1-[3-(2-bicyclo[1.1.0]butanylmethoxy)-4-fluorophenyl]ethyl]-5-(4,6-dioxo-1H-1,3,5-triazin-2-yl)pent-3-ene-1-sulfonamide.

Molecular Properties

• Compound Name: (E)-N-[(1R)-1-[3-(2-bicyclo[1.1.0]butanylmethoxy)-4-fluorophenyl]ethyl]-5-(4,6-dioxo-1H-1,3,5-triazin-2-yl)pent-3-ene-1-sulfonamide
• PubChem CID: 166839985
• Molecular Formula: C21H25FN4O5S
• Molecular Weight: 464.52 g/mol
• Exact Mass: 464.15
• IUPAC Name: (E)-N-[(1R)-1-[3-(2-bicyclo[1.1.0]butanylmethoxy)-4-fluorophenyl]ethyl]-5-(4,6-dioxo-1H-1,3,5-triazin-2-yl)pent-3-ene-1-sulfonamide
• SMILES: C[C@@H](NS(=O)(=O)CC/C=C/Cc1nc(=O)[nH]c(=O)[nH]1)c1ccc(F)c(OCC2C3CC23)c1
• InChI: InChI=1S/C21H25FN4O5S/c1-12(13-6-7-17(22)18(9-13)31-11-16-14-10-15(14)16)26-32(29,30)8-4-2-3-5-19-23-20(27)25-21(28)24-19/h2-3,6-7,9,12,14-16,26H,4-5,8,10-11H2,1H3,(H2,23,24,25,27,28)/b3-2+/t12-,14?,15?,16?/m1/s1
• InChIKey: HVAJSAHDSXGFOV-SAQPNOMISA-N
• XLogP: 1.41
• TPSA: 134.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.52
LogP ≤ 5	1.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(1R)-1-[3-(2-bicyclo[1.1.0]butanylmethoxy)-4-fluorophenyl]ethyl]-5-(4,6-dioxo-1H-1,3,5-triazin-2-yl)pent-3-ene-1-sulfonamide?

The IUPAC name of (E)-N-[(1R)-1-[3-(2-bicyclo[1.1.0]butanylmethoxy)-4-fluorophenyl]ethyl]-5-(4,6-dioxo-1H-1,3,5-triazin-2-yl)pent-3-ene-1-sulfonamide (CID 166839985) is (E)-N-[(1R)-1-[3-(2-bicyclo[1.1.0]butanylmethoxy)-4-fluorophenyl]ethyl]-5-(4,6-dioxo-1H-1,3,5-triazin-2-yl)pent-3-ene-1-sulfonamide.

What is the SMILES notation for (E)-N-[(1R)-1-[3-(2-bicyclo[1.1.0]butanylmethoxy)-4-fluorophenyl]ethyl]-5-(4,6-dioxo-1H-1,3,5-triazin-2-yl)pent-3-ene-1-sulfonamide?

The canonical SMILES for (E)-N-[(1R)-1-[3-(2-bicyclo[1.1.0]butanylmethoxy)-4-fluorophenyl]ethyl]-5-(4,6-dioxo-1H-1,3,5-triazin-2-yl)pent-3-ene-1-sulfonamide is C[C@@H](NS(=O)(=O)CC/C=C/Cc1nc(=O)[nH]c(=O)[nH]1)c1ccc(F)c(OCC2C3CC23)c1.

What is the InChIKey of (E)-N-[(1R)-1-[3-(2-bicyclo[1.1.0]butanylmethoxy)-4-fluorophenyl]ethyl]-5-(4,6-dioxo-1H-1,3,5-triazin-2-yl)pent-3-ene-1-sulfonamide?

The InChIKey is HVAJSAHDSXGFOV-SAQPNOMISA-N. The full InChI is InChI=1S/C21H25FN4O5S/c1-12(13-6-7-17(22)18(9-13)31-11-16-14-10-15(14)16)26-32(29,30)8-4-2-3-5-19-23-20(27)25-21(28)24-19/h2-3,6-7,9,12,14-16,26H,4-5,8,10-11H2,1H3,(H2,23,24,25,27,28)/b3-2+/t12-,14?,15?,16?/m1/s1.

What are the key properties of (E)-N-[(1R)-1-[3-(2-bicyclo[1.1.0]butanylmethoxy)-4-fluorophenyl]ethyl]-5-(4,6-dioxo-1H-1,3,5-triazin-2-yl)pent-3-ene-1-sulfonamide?

(E)-N-[(1R)-1-[3-(2-bicyclo[1.1.0]butanylmethoxy)-4-fluorophenyl]ethyl]-5-(4,6-dioxo-1H-1,3,5-triazin-2-yl)pent-3-ene-1-sulfonamide has a molecular weight of 464.52 g/mol, XLogP of 1.41, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[(1R)-1-[3-(2-bicyclo[1.1.0]butanylmethoxy)-4-fluorophenyl]ethyl]-5-(4,6-dioxo-1H-1,3,5-triazin-2-yl)pent-3-ene-1-sulfonamide is sourced from PubChem (CID 166839985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).