2-bromo-N-[(3R,5S)-1-cyano-5-methylpyrrolidin-3-yl]-5-(trifluoromethyl)benzenesulfonamide

C13H13BrF3N3O2S — CID 25195692

IUPAC2-bromo-N-[(3R,5S)-1-cyano-5-methylpyrrolidin-3-yl]-5-(trifluoromethyl)benzenesulfonamide
SMILESC[C@H]1C[C@@H](NS(=O)(=O)c2cc(C(F)(F)F)ccc2Br)CN1C#N
InChIInChI=1S/C13H13BrF3N3O2S/c1-8-4-10(6-20(8)7-18)19-23(21,22)12-5-9(13(15,16)17)2-3-11(12)14/h2-3,5,8,10,19H,4,6H2,1H3/t8-,10+/m0/s1
InChIKeyDLJFCFLYWNHYPL-WCBMZHEXSA-N
MW412.23 g/mol
LogP2.69
Rot. Bonds3

About 2-bromo-N-[(3R,5S)-1-cyano-5-methylpyrrolidin-3-yl]-5-(trifluoromethyl)benzenesulfonamide

2-bromo-N-[(3R,5S)-1-cyano-5-methylpyrrolidin-3-yl]-5-(trifluoromethyl)benzenesulfonamide (PubChem CID 25195692) has the molecular formula C13H13BrF3N3O2S and a molecular weight of 412.23 g/mol. Its IUPAC name is 2-bromo-N-[(3R,5S)-1-cyano-5-methylpyrrolidin-3-yl]-5-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name2-bromo-N-[(3R,5S)-1-cyano-5-methylpyrrolidin-3-yl]-5-(trifluoromethyl)benzenesulfonamide
PubChem CID25195692
Molecular FormulaC13H13BrF3N3O2S
Molecular Weight412.23 g/mol
Exact Mass410.99
IUPAC Name2-bromo-N-[(3R,5S)-1-cyano-5-methylpyrrolidin-3-yl]-5-(trifluoromethyl)benzenesulfonamide
SMILESC[C@H]1C[C@@H](NS(=O)(=O)c2cc(C(F)(F)F)ccc2Br)CN1C#N
InChIInChI=1S/C13H13BrF3N3O2S/c1-8-4-10(6-20(8)7-18)19-23(21,22)12-5-9(13(15,16)17)2-3-11(12)14/h2-3,5,8,10,19H,4,6H2,1H3/t8-,10+/m0/s1
InChIKeyDLJFCFLYWNHYPL-WCBMZHEXSA-N
XLogP2.69
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.23
LogP ≤ 52.69
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-[(3R,5S)-1-cyano-5-methylpyrrolidin-3-yl]-5-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 2-bromo-N-[(3R,5S)-1-cyano-5-methylpyrrolidin-3-yl]-5-(trifluoromethyl)benzenesulfonamide (CID 25195692) is 2-bromo-N-[(3R,5S)-1-cyano-5-methylpyrrolidin-3-yl]-5-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 2-bromo-N-[(3R,5S)-1-cyano-5-methylpyrrolidin-3-yl]-5-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 2-bromo-N-[(3R,5S)-1-cyano-5-methylpyrrolidin-3-yl]-5-(trifluoromethyl)benzenesulfonamide is C[C@H]1C[C@@H](NS(=O)(=O)c2cc(C(F)(F)F)ccc2Br)CN1C#N.
What is the InChIKey of 2-bromo-N-[(3R,5S)-1-cyano-5-methylpyrrolidin-3-yl]-5-(trifluoromethyl)benzenesulfonamide?
The InChIKey is DLJFCFLYWNHYPL-WCBMZHEXSA-N. The full InChI is InChI=1S/C13H13BrF3N3O2S/c1-8-4-10(6-20(8)7-18)19-23(21,22)12-5-9(13(15,16)17)2-3-11(12)14/h2-3,5,8,10,19H,4,6H2,1H3/t8-,10+/m0/s1.
What are the key properties of 2-bromo-N-[(3R,5S)-1-cyano-5-methylpyrrolidin-3-yl]-5-(trifluoromethyl)benzenesulfonamide?
2-bromo-N-[(3R,5S)-1-cyano-5-methylpyrrolidin-3-yl]-5-(trifluoromethyl)benzenesulfonamide has a molecular weight of 412.23 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(3R,5S)-1-cyano-5-methylpyrrolidin-3-yl]-5-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 25195692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).