4-bromo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-2-(trifluoromethoxy)benzenesulfonamide

C14H16BrF3N2O4S — CID 3842953

IUPAC4-bromo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-2-(trifluoromethoxy)benzenesulfonamide
SMILESO=C1CCCN1CCCNS(=O)(=O)c1ccc(Br)cc1OC(F)(F)F
InChIInChI=1S/C14H16BrF3N2O4S/c15-10-4-5-12(11(9-10)24-14(16,17)18)25(22,23)19-6-2-8-20-7-1-3-13(20)21/h4-5,9,19H,1-3,6-8H2
InChIKeyFJEBGWNNLLZFEQ-UHFFFAOYSA-N
MW445.26 g/mol
LogP2.64
Rot. Bonds7

About 4-bromo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-2-(trifluoromethoxy)benzenesulfonamide

4-bromo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-2-(trifluoromethoxy)benzenesulfonamide (PubChem CID 3842953) has the molecular formula C14H16BrF3N2O4S and a molecular weight of 445.26 g/mol. Its IUPAC name is 4-bromo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-2-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-2-(trifluoromethoxy)benzenesulfonamide
PubChem CID3842953
Molecular FormulaC14H16BrF3N2O4S
Molecular Weight445.26 g/mol
Exact Mass444.00
IUPAC Name4-bromo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-2-(trifluoromethoxy)benzenesulfonamide
SMILESO=C1CCCN1CCCNS(=O)(=O)c1ccc(Br)cc1OC(F)(F)F
InChIInChI=1S/C14H16BrF3N2O4S/c15-10-4-5-12(11(9-10)24-14(16,17)18)25(22,23)19-6-2-8-20-7-1-3-13(20)21/h4-5,9,19H,1-3,6-8H2
InChIKeyFJEBGWNNLLZFEQ-UHFFFAOYSA-N
XLogP2.64
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.26
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-2-(trifluoromethoxy)benzenesulfonamide?
The IUPAC name of 4-bromo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-2-(trifluoromethoxy)benzenesulfonamide (CID 3842953) is 4-bromo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-2-(trifluoromethoxy)benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-2-(trifluoromethoxy)benzenesulfonamide?
The canonical SMILES for 4-bromo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-2-(trifluoromethoxy)benzenesulfonamide is O=C1CCCN1CCCNS(=O)(=O)c1ccc(Br)cc1OC(F)(F)F.
What is the InChIKey of 4-bromo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-2-(trifluoromethoxy)benzenesulfonamide?
The InChIKey is FJEBGWNNLLZFEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrF3N2O4S/c15-10-4-5-12(11(9-10)24-14(16,17)18)25(22,23)19-6-2-8-20-7-1-3-13(20)21/h4-5,9,19H,1-3,6-8H2.
What are the key properties of 4-bromo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-2-(trifluoromethoxy)benzenesulfonamide?
4-bromo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-2-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 445.26 g/mol, XLogP of 2.64, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-2-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 3842953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).