2-bromo-N-(1-cyanopyrrolidin-3-yl)-5-(trifluoromethyl)benzenesulfonamide

C12H11BrF3N3O2S — CID 87578204

IUPAC2-bromo-N-(1-cyanopyrrolidin-3-yl)-5-(trifluoromethyl)benzenesulfonamide
SMILESN#CN1CCC(NS(=O)(=O)c2cc(C(F)(F)F)ccc2Br)C1
InChIInChI=1S/C12H11BrF3N3O2S/c13-10-2-1-8(12(14,15)16)5-11(10)22(20,21)18-9-3-4-19(6-9)7-17/h1-2,5,9,18H,3-4,6H2
InChIKeySCIOGGZVJUCDPA-UHFFFAOYSA-N
MW398.20 g/mol
LogP2.30
Rot. Bonds3

About 2-bromo-N-(1-cyanopyrrolidin-3-yl)-5-(trifluoromethyl)benzenesulfonamide

2-bromo-N-(1-cyanopyrrolidin-3-yl)-5-(trifluoromethyl)benzenesulfonamide (PubChem CID 87578204) has the molecular formula C12H11BrF3N3O2S and a molecular weight of 398.20 g/mol. Its IUPAC name is 2-bromo-N-(1-cyanopyrrolidin-3-yl)-5-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name2-bromo-N-(1-cyanopyrrolidin-3-yl)-5-(trifluoromethyl)benzenesulfonamide
PubChem CID87578204
Molecular FormulaC12H11BrF3N3O2S
Molecular Weight398.20 g/mol
Exact Mass396.97
IUPAC Name2-bromo-N-(1-cyanopyrrolidin-3-yl)-5-(trifluoromethyl)benzenesulfonamide
SMILESN#CN1CCC(NS(=O)(=O)c2cc(C(F)(F)F)ccc2Br)C1
InChIInChI=1S/C12H11BrF3N3O2S/c13-10-2-1-8(12(14,15)16)5-11(10)22(20,21)18-9-3-4-19(6-9)7-17/h1-2,5,9,18H,3-4,6H2
InChIKeySCIOGGZVJUCDPA-UHFFFAOYSA-N
XLogP2.30
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.20
LogP ≤ 52.30
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-cyanopyrrolidin-3-yl)-5-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 2-bromo-N-(1-cyanopyrrolidin-3-yl)-5-(trifluoromethyl)benzenesulfonamide (CID 87578204) is 2-bromo-N-(1-cyanopyrrolidin-3-yl)-5-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 2-bromo-N-(1-cyanopyrrolidin-3-yl)-5-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 2-bromo-N-(1-cyanopyrrolidin-3-yl)-5-(trifluoromethyl)benzenesulfonamide is N#CN1CCC(NS(=O)(=O)c2cc(C(F)(F)F)ccc2Br)C1.
What is the InChIKey of 2-bromo-N-(1-cyanopyrrolidin-3-yl)-5-(trifluoromethyl)benzenesulfonamide?
The InChIKey is SCIOGGZVJUCDPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrF3N3O2S/c13-10-2-1-8(12(14,15)16)5-11(10)22(20,21)18-9-3-4-19(6-9)7-17/h1-2,5,9,18H,3-4,6H2.
What are the key properties of 2-bromo-N-(1-cyanopyrrolidin-3-yl)-5-(trifluoromethyl)benzenesulfonamide?
2-bromo-N-(1-cyanopyrrolidin-3-yl)-5-(trifluoromethyl)benzenesulfonamide has a molecular weight of 398.20 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(1-cyanopyrrolidin-3-yl)-5-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 87578204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).