N-(cyclohexylmethoxy)-6-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]-N-(2-fluoroethyl)hexane-1-sulfonamide

C24H35FN4O5S — CID 44556084

About N-(cyclohexylmethoxy)-6-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]-N-(2-fluoroethyl)hexane-1-sulfonamide

N-(cyclohexylmethoxy)-6-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]-N-(2-fluoroethyl)hexane-1-sulfonamide (PubChem CID 44556084) has the molecular formula C24H35FN4O5S and a molecular weight of 510.63 g/mol. Its IUPAC name is N-(cyclohexylmethoxy)-6-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]-N-(2-fluoroethyl)hexane-1-sulfonamide.

Molecular Properties

• Compound Name: N-(cyclohexylmethoxy)-6-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]-N-(2-fluoroethyl)hexane-1-sulfonamide
• PubChem CID: 44556084
• Molecular Formula: C24H35FN4O5S
• Molecular Weight: 510.63 g/mol
• Exact Mass: 510.23
• IUPAC Name: N-(cyclohexylmethoxy)-6-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]-N-(2-fluoroethyl)hexane-1-sulfonamide
• SMILES: O=c1c(NCCCCCCS(=O)(=O)N(CCF)OCC2CCCCC2)c(Nc2ccncc2)c1=O
• InChI: InChI=1S/C24H35FN4O5S/c25-12-16-29(34-18-19-8-4-3-5-9-19)35(32,33)17-7-2-1-6-13-27-21-22(24(31)23(21)30)28-20-10-14-26-15-11-20/h10-11,14-15,19,27H,1-9,12-13,16-18H2,(H,26,28)
• InChIKey: IEBILNGCKCSYFI-UHFFFAOYSA-N
• XLogP: 3.51
• TPSA: 117.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.63
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(cyclohexylmethoxy)-6-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]-N-(2-fluoroethyl)hexane-1-sulfonamide?

The IUPAC name of N-(cyclohexylmethoxy)-6-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]-N-(2-fluoroethyl)hexane-1-sulfonamide (CID 44556084) is N-(cyclohexylmethoxy)-6-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]-N-(2-fluoroethyl)hexane-1-sulfonamide.

What is the SMILES notation for N-(cyclohexylmethoxy)-6-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]-N-(2-fluoroethyl)hexane-1-sulfonamide?

The canonical SMILES for N-(cyclohexylmethoxy)-6-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]-N-(2-fluoroethyl)hexane-1-sulfonamide is O=c1c(NCCCCCCS(=O)(=O)N(CCF)OCC2CCCCC2)c(Nc2ccncc2)c1=O.

What is the InChIKey of N-(cyclohexylmethoxy)-6-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]-N-(2-fluoroethyl)hexane-1-sulfonamide?

The InChIKey is IEBILNGCKCSYFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35FN4O5S/c25-12-16-29(34-18-19-8-4-3-5-9-19)35(32,33)17-7-2-1-6-13-27-21-22(24(31)23(21)30)28-20-10-14-26-15-11-20/h10-11,14-15,19,27H,1-9,12-13,16-18H2,(H,26,28).

What are the key properties of N-(cyclohexylmethoxy)-6-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]-N-(2-fluoroethyl)hexane-1-sulfonamide?

N-(cyclohexylmethoxy)-6-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]-N-(2-fluoroethyl)hexane-1-sulfonamide has a molecular weight of 510.63 g/mol, XLogP of 3.51, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(cyclohexylmethoxy)-6-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]-N-(2-fluoroethyl)hexane-1-sulfonamide is sourced from PubChem (CID 44556084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).