N-[8-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]octyl]-N-(2-fluoroethyl)cyclohexanesulfonamide

C25H37FN4O4S — CID 89003859

IUPACN-[8-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]octyl]-N-(2-fluoroethyl)cyclohexanesulfonamide
SMILESO=c1c(NCCCCCCCCN(CCF)S(=O)(=O)C2CCCCC2)c(Nc2ccncc2)c1=O
InChIInChI=1S/C25H37FN4O4S/c26-14-19-30(35(33,34)21-10-6-5-7-11-21)18-9-4-2-1-3-8-15-28-22-23(25(32)24(22)31)29-20-12-16-27-17-13-20/h12-13,16-17,21,28H,1-11,14-15,18-19H2,(H,27,29)
InChIKeyFEJHWOYLYQAMBO-UHFFFAOYSA-N
MW508.66 g/mol
LogP4.11
Rot. Bonds16

About N-[8-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]octyl]-N-(2-fluoroethyl)cyclohexanesulfonamide

N-[8-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]octyl]-N-(2-fluoroethyl)cyclohexanesulfonamide (PubChem CID 89003859) has the molecular formula C25H37FN4O4S and a molecular weight of 508.66 g/mol. Its IUPAC name is N-[8-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]octyl]-N-(2-fluoroethyl)cyclohexanesulfonamide.

Molecular Properties

Compound NameN-[8-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]octyl]-N-(2-fluoroethyl)cyclohexanesulfonamide
PubChem CID89003859
Molecular FormulaC25H37FN4O4S
Molecular Weight508.66 g/mol
Exact Mass508.25
IUPAC NameN-[8-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]octyl]-N-(2-fluoroethyl)cyclohexanesulfonamide
SMILESO=c1c(NCCCCCCCCN(CCF)S(=O)(=O)C2CCCCC2)c(Nc2ccncc2)c1=O
InChIInChI=1S/C25H37FN4O4S/c26-14-19-30(35(33,34)21-10-6-5-7-11-21)18-9-4-2-1-3-8-15-28-22-23(25(32)24(22)31)29-20-12-16-27-17-13-20/h12-13,16-17,21,28H,1-11,14-15,18-19H2,(H,27,29)
InChIKeyFEJHWOYLYQAMBO-UHFFFAOYSA-N
XLogP4.11
TPSA108.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.66
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[8-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]octyl]-N-(2-fluoroethyl)cyclohexanesulfonamide?
The IUPAC name of N-[8-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]octyl]-N-(2-fluoroethyl)cyclohexanesulfonamide (CID 89003859) is N-[8-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]octyl]-N-(2-fluoroethyl)cyclohexanesulfonamide.
What is the SMILES notation for N-[8-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]octyl]-N-(2-fluoroethyl)cyclohexanesulfonamide?
The canonical SMILES for N-[8-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]octyl]-N-(2-fluoroethyl)cyclohexanesulfonamide is O=c1c(NCCCCCCCCN(CCF)S(=O)(=O)C2CCCCC2)c(Nc2ccncc2)c1=O.
What is the InChIKey of N-[8-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]octyl]-N-(2-fluoroethyl)cyclohexanesulfonamide?
The InChIKey is FEJHWOYLYQAMBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37FN4O4S/c26-14-19-30(35(33,34)21-10-6-5-7-11-21)18-9-4-2-1-3-8-15-28-22-23(25(32)24(22)31)29-20-12-16-27-17-13-20/h12-13,16-17,21,28H,1-11,14-15,18-19H2,(H,27,29).
What are the key properties of N-[8-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]octyl]-N-(2-fluoroethyl)cyclohexanesulfonamide?
N-[8-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]octyl]-N-(2-fluoroethyl)cyclohexanesulfonamide has a molecular weight of 508.66 g/mol, XLogP of 4.11, 16 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[8-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]octyl]-N-(2-fluoroethyl)cyclohexanesulfonamide is sourced from PubChem (CID 89003859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).