N-[1-[3-(1,1-difluoroprop-2-enoxy)-4-fluorophenyl]cyclopropyl]-5-(2,6-dioxopiperidin-3-yl)pentane-1-sulfinamide

C22H27F3N2O4S — CID 134553531

IUPACN-[1-[3-(1,1-difluoroprop-2-enoxy)-4-fluorophenyl]cyclopropyl]-5-(2,6-dioxopiperidin-3-yl)pentane-1-sulfinamide
SMILESC=CC(F)(F)Oc1cc(C2(NS(=O)CCCCCC3CCC(=O)NC3=O)CC2)ccc1F
InChIInChI=1S/C22H27F3N2O4S/c1-2-22(24,25)31-18-14-16(8-9-17(18)23)21(11-12-21)27-32(30)13-5-3-4-6-15-7-10-19(28)26-20(15)29/h2,8-9,14-15,27H,1,3-7,10-13H2,(H,26,28,29)
InChIKeyJSYOZSZUMAAYLF-UHFFFAOYSA-N
MW472.53 g/mol
LogP3.84
Rot. Bonds12

About N-[1-[3-(1,1-difluoroprop-2-enoxy)-4-fluorophenyl]cyclopropyl]-5-(2,6-dioxopiperidin-3-yl)pentane-1-sulfinamide

N-[1-[3-(1,1-difluoroprop-2-enoxy)-4-fluorophenyl]cyclopropyl]-5-(2,6-dioxopiperidin-3-yl)pentane-1-sulfinamide (PubChem CID 134553531) has the molecular formula C22H27F3N2O4S and a molecular weight of 472.53 g/mol. Its IUPAC name is N-[1-[3-(1,1-difluoroprop-2-enoxy)-4-fluorophenyl]cyclopropyl]-5-(2,6-dioxopiperidin-3-yl)pentane-1-sulfinamide.

Molecular Properties

Compound NameN-[1-[3-(1,1-difluoroprop-2-enoxy)-4-fluorophenyl]cyclopropyl]-5-(2,6-dioxopiperidin-3-yl)pentane-1-sulfinamide
PubChem CID134553531
Molecular FormulaC22H27F3N2O4S
Molecular Weight472.53 g/mol
Exact Mass472.16
IUPAC NameN-[1-[3-(1,1-difluoroprop-2-enoxy)-4-fluorophenyl]cyclopropyl]-5-(2,6-dioxopiperidin-3-yl)pentane-1-sulfinamide
SMILESC=CC(F)(F)Oc1cc(C2(NS(=O)CCCCCC3CCC(=O)NC3=O)CC2)ccc1F
InChIInChI=1S/C22H27F3N2O4S/c1-2-22(24,25)31-18-14-16(8-9-17(18)23)21(11-12-21)27-32(30)13-5-3-4-6-15-7-10-19(28)26-20(15)29/h2,8-9,14-15,27H,1,3-7,10-13H2,(H,26,28,29)
InChIKeyJSYOZSZUMAAYLF-UHFFFAOYSA-N
XLogP3.84
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.53
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(1,1-difluoroprop-2-enoxy)-4-fluorophenyl]cyclopropyl]-5-(2,6-dioxopiperidin-3-yl)pentane-1-sulfinamide?
The IUPAC name of N-[1-[3-(1,1-difluoroprop-2-enoxy)-4-fluorophenyl]cyclopropyl]-5-(2,6-dioxopiperidin-3-yl)pentane-1-sulfinamide (CID 134553531) is N-[1-[3-(1,1-difluoroprop-2-enoxy)-4-fluorophenyl]cyclopropyl]-5-(2,6-dioxopiperidin-3-yl)pentane-1-sulfinamide.
What is the SMILES notation for N-[1-[3-(1,1-difluoroprop-2-enoxy)-4-fluorophenyl]cyclopropyl]-5-(2,6-dioxopiperidin-3-yl)pentane-1-sulfinamide?
The canonical SMILES for N-[1-[3-(1,1-difluoroprop-2-enoxy)-4-fluorophenyl]cyclopropyl]-5-(2,6-dioxopiperidin-3-yl)pentane-1-sulfinamide is C=CC(F)(F)Oc1cc(C2(NS(=O)CCCCCC3CCC(=O)NC3=O)CC2)ccc1F.
What is the InChIKey of N-[1-[3-(1,1-difluoroprop-2-enoxy)-4-fluorophenyl]cyclopropyl]-5-(2,6-dioxopiperidin-3-yl)pentane-1-sulfinamide?
The InChIKey is JSYOZSZUMAAYLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F3N2O4S/c1-2-22(24,25)31-18-14-16(8-9-17(18)23)21(11-12-21)27-32(30)13-5-3-4-6-15-7-10-19(28)26-20(15)29/h2,8-9,14-15,27H,1,3-7,10-13H2,(H,26,28,29).
What are the key properties of N-[1-[3-(1,1-difluoroprop-2-enoxy)-4-fluorophenyl]cyclopropyl]-5-(2,6-dioxopiperidin-3-yl)pentane-1-sulfinamide?
N-[1-[3-(1,1-difluoroprop-2-enoxy)-4-fluorophenyl]cyclopropyl]-5-(2,6-dioxopiperidin-3-yl)pentane-1-sulfinamide has a molecular weight of 472.53 g/mol, XLogP of 3.84, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(1,1-difluoroprop-2-enoxy)-4-fluorophenyl]cyclopropyl]-5-(2,6-dioxopiperidin-3-yl)pentane-1-sulfinamide is sourced from PubChem (CID 134553531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).