2,5-dichloro-N-(1-cyano-5-methylpyrrolidin-3-yl)-4-fluorobenzenesulfonamide

C12H12Cl2FN3O2S — CID 76641250

IUPAC2,5-dichloro-N-(1-cyano-5-methylpyrrolidin-3-yl)-4-fluorobenzenesulfonamide
SMILESCC1CC(NS(=O)(=O)c2cc(Cl)c(F)cc2Cl)CN1C#N
InChIInChI=1S/C12H12Cl2FN3O2S/c1-7-2-8(5-18(7)6-16)17-21(19,20)12-4-9(13)11(15)3-10(12)14/h3-4,7-8,17H,2,5H2,1H3
InChIKeyVJIPKIVAKPLWBV-UHFFFAOYSA-N
MW352.22 g/mol
LogP2.35
Rot. Bonds3

About 2,5-dichloro-N-(1-cyano-5-methylpyrrolidin-3-yl)-4-fluorobenzenesulfonamide

2,5-dichloro-N-(1-cyano-5-methylpyrrolidin-3-yl)-4-fluorobenzenesulfonamide (PubChem CID 76641250) has the molecular formula C12H12Cl2FN3O2S and a molecular weight of 352.22 g/mol. Its IUPAC name is 2,5-dichloro-N-(1-cyano-5-methylpyrrolidin-3-yl)-4-fluorobenzenesulfonamide.

Molecular Properties

Compound Name2,5-dichloro-N-(1-cyano-5-methylpyrrolidin-3-yl)-4-fluorobenzenesulfonamide
PubChem CID76641250
Molecular FormulaC12H12Cl2FN3O2S
Molecular Weight352.22 g/mol
Exact Mass351.00
IUPAC Name2,5-dichloro-N-(1-cyano-5-methylpyrrolidin-3-yl)-4-fluorobenzenesulfonamide
SMILESCC1CC(NS(=O)(=O)c2cc(Cl)c(F)cc2Cl)CN1C#N
InChIInChI=1S/C12H12Cl2FN3O2S/c1-7-2-8(5-18(7)6-16)17-21(19,20)12-4-9(13)11(15)3-10(12)14/h3-4,7-8,17H,2,5H2,1H3
InChIKeyVJIPKIVAKPLWBV-UHFFFAOYSA-N
XLogP2.35
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.22
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-N-(1-cyano-5-methylpyrrolidin-3-yl)-4-fluorobenzenesulfonamide?
The IUPAC name of 2,5-dichloro-N-(1-cyano-5-methylpyrrolidin-3-yl)-4-fluorobenzenesulfonamide (CID 76641250) is 2,5-dichloro-N-(1-cyano-5-methylpyrrolidin-3-yl)-4-fluorobenzenesulfonamide.
What is the SMILES notation for 2,5-dichloro-N-(1-cyano-5-methylpyrrolidin-3-yl)-4-fluorobenzenesulfonamide?
The canonical SMILES for 2,5-dichloro-N-(1-cyano-5-methylpyrrolidin-3-yl)-4-fluorobenzenesulfonamide is CC1CC(NS(=O)(=O)c2cc(Cl)c(F)cc2Cl)CN1C#N.
What is the InChIKey of 2,5-dichloro-N-(1-cyano-5-methylpyrrolidin-3-yl)-4-fluorobenzenesulfonamide?
The InChIKey is VJIPKIVAKPLWBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl2FN3O2S/c1-7-2-8(5-18(7)6-16)17-21(19,20)12-4-9(13)11(15)3-10(12)14/h3-4,7-8,17H,2,5H2,1H3.
What are the key properties of 2,5-dichloro-N-(1-cyano-5-methylpyrrolidin-3-yl)-4-fluorobenzenesulfonamide?
2,5-dichloro-N-(1-cyano-5-methylpyrrolidin-3-yl)-4-fluorobenzenesulfonamide has a molecular weight of 352.22 g/mol, XLogP of 2.35, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-N-(1-cyano-5-methylpyrrolidin-3-yl)-4-fluorobenzenesulfonamide is sourced from PubChem (CID 76641250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).