4-[4-bromo-2-(1,1-difluoroprop-2-enyl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide

C18H18BrF2N3O3S — CID 91562933

IUPAC4-[4-bromo-2-(1,1-difluoroprop-2-enyl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide
SMILESC=CC(F)(F)c1cc(Br)ccc1S(=O)(=O)C1CNC(C(=O)NC2(C#N)CC2)C1
InChIInChI=1S/C18H18BrF2N3O3S/c1-2-18(20,21)13-7-11(19)3-4-15(13)28(26,27)12-8-14(23-9-12)16(25)24-17(10-22)5-6-17/h2-4,7,12,14,23H,1,5-6,8-9H2,(H,24,25)
InChIKeyGCKQLNYNQLDMNI-UHFFFAOYSA-N
MW474.33 g/mol
LogP2.40
Rot. Bonds6

About 4-[4-bromo-2-(1,1-difluoroprop-2-enyl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide

4-[4-bromo-2-(1,1-difluoroprop-2-enyl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide (PubChem CID 91562933) has the molecular formula C18H18BrF2N3O3S and a molecular weight of 474.33 g/mol. Its IUPAC name is 4-[4-bromo-2-(1,1-difluoroprop-2-enyl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name4-[4-bromo-2-(1,1-difluoroprop-2-enyl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide
PubChem CID91562933
Molecular FormulaC18H18BrF2N3O3S
Molecular Weight474.33 g/mol
Exact Mass473.02
IUPAC Name4-[4-bromo-2-(1,1-difluoroprop-2-enyl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide
SMILESC=CC(F)(F)c1cc(Br)ccc1S(=O)(=O)C1CNC(C(=O)NC2(C#N)CC2)C1
InChIInChI=1S/C18H18BrF2N3O3S/c1-2-18(20,21)13-7-11(19)3-4-15(13)28(26,27)12-8-14(23-9-12)16(25)24-17(10-22)5-6-17/h2-4,7,12,14,23H,1,5-6,8-9H2,(H,24,25)
InChIKeyGCKQLNYNQLDMNI-UHFFFAOYSA-N
XLogP2.40
TPSA99.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.33
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-bromo-2-(1,1-difluoroprop-2-enyl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide?
The IUPAC name of 4-[4-bromo-2-(1,1-difluoroprop-2-enyl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide (CID 91562933) is 4-[4-bromo-2-(1,1-difluoroprop-2-enyl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for 4-[4-bromo-2-(1,1-difluoroprop-2-enyl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide?
The canonical SMILES for 4-[4-bromo-2-(1,1-difluoroprop-2-enyl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide is C=CC(F)(F)c1cc(Br)ccc1S(=O)(=O)C1CNC(C(=O)NC2(C#N)CC2)C1.
What is the InChIKey of 4-[4-bromo-2-(1,1-difluoroprop-2-enyl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide?
The InChIKey is GCKQLNYNQLDMNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrF2N3O3S/c1-2-18(20,21)13-7-11(19)3-4-15(13)28(26,27)12-8-14(23-9-12)16(25)24-17(10-22)5-6-17/h2-4,7,12,14,23H,1,5-6,8-9H2,(H,24,25).
What are the key properties of 4-[4-bromo-2-(1,1-difluoroprop-2-enyl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide?
4-[4-bromo-2-(1,1-difluoroprop-2-enyl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide has a molecular weight of 474.33 g/mol, XLogP of 2.40, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-bromo-2-(1,1-difluoroprop-2-enyl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 91562933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).