2-bromo-N-(1-cyano-5-propan-2-ylpyrrolidin-3-yl)-5-(trifluoromethyl)benzenesulfonamide

C15H17BrF3N3O2S — CID 74406194

IUPAC2-bromo-N-(1-cyano-5-propan-2-ylpyrrolidin-3-yl)-5-(trifluoromethyl)benzenesulfonamide
SMILESCC(C)C1CC(NS(=O)(=O)c2cc(C(F)(F)F)ccc2Br)CN1C#N
InChIInChI=1S/C15H17BrF3N3O2S/c1-9(2)13-6-11(7-22(13)8-20)21-25(23,24)14-5-10(15(17,18)19)3-4-12(14)16/h3-5,9,11,13,21H,6-7H2,1-2H3
InChIKeyJUFNDBJAQSCLGD-UHFFFAOYSA-N
MW440.29 g/mol
LogP3.33
Rot. Bonds4

About 2-bromo-N-(1-cyano-5-propan-2-ylpyrrolidin-3-yl)-5-(trifluoromethyl)benzenesulfonamide

2-bromo-N-(1-cyano-5-propan-2-ylpyrrolidin-3-yl)-5-(trifluoromethyl)benzenesulfonamide (PubChem CID 74406194) has the molecular formula C15H17BrF3N3O2S and a molecular weight of 440.29 g/mol. Its IUPAC name is 2-bromo-N-(1-cyano-5-propan-2-ylpyrrolidin-3-yl)-5-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name2-bromo-N-(1-cyano-5-propan-2-ylpyrrolidin-3-yl)-5-(trifluoromethyl)benzenesulfonamide
PubChem CID74406194
Molecular FormulaC15H17BrF3N3O2S
Molecular Weight440.29 g/mol
Exact Mass439.02
IUPAC Name2-bromo-N-(1-cyano-5-propan-2-ylpyrrolidin-3-yl)-5-(trifluoromethyl)benzenesulfonamide
SMILESCC(C)C1CC(NS(=O)(=O)c2cc(C(F)(F)F)ccc2Br)CN1C#N
InChIInChI=1S/C15H17BrF3N3O2S/c1-9(2)13-6-11(7-22(13)8-20)21-25(23,24)14-5-10(15(17,18)19)3-4-12(14)16/h3-5,9,11,13,21H,6-7H2,1-2H3
InChIKeyJUFNDBJAQSCLGD-UHFFFAOYSA-N
XLogP3.33
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.29
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(1-cyano-5-propan-2-ylpyrrolidin-3-yl)-5-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 2-bromo-N-(1-cyano-5-propan-2-ylpyrrolidin-3-yl)-5-(trifluoromethyl)benzenesulfonamide (CID 74406194) is 2-bromo-N-(1-cyano-5-propan-2-ylpyrrolidin-3-yl)-5-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 2-bromo-N-(1-cyano-5-propan-2-ylpyrrolidin-3-yl)-5-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 2-bromo-N-(1-cyano-5-propan-2-ylpyrrolidin-3-yl)-5-(trifluoromethyl)benzenesulfonamide is CC(C)C1CC(NS(=O)(=O)c2cc(C(F)(F)F)ccc2Br)CN1C#N.
What is the InChIKey of 2-bromo-N-(1-cyano-5-propan-2-ylpyrrolidin-3-yl)-5-(trifluoromethyl)benzenesulfonamide?
The InChIKey is JUFNDBJAQSCLGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrF3N3O2S/c1-9(2)13-6-11(7-22(13)8-20)21-25(23,24)14-5-10(15(17,18)19)3-4-12(14)16/h3-5,9,11,13,21H,6-7H2,1-2H3.
What are the key properties of 2-bromo-N-(1-cyano-5-propan-2-ylpyrrolidin-3-yl)-5-(trifluoromethyl)benzenesulfonamide?
2-bromo-N-(1-cyano-5-propan-2-ylpyrrolidin-3-yl)-5-(trifluoromethyl)benzenesulfonamide has a molecular weight of 440.29 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(1-cyano-5-propan-2-ylpyrrolidin-3-yl)-5-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 74406194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).