3-chloro-4-fluoro-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzenesulfonamide

C12H14ClFN2O3S — CID 852354

IUPAC3-chloro-4-fluoro-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzenesulfonamide
SMILESO=C(CNS(=O)(=O)c1ccc(F)c(Cl)c1)N1CCCC1
InChIInChI=1S/C12H14ClFN2O3S/c13-10-7-9(3-4-11(10)14)20(18,19)15-8-12(17)16-5-1-2-6-16/h3-4,7,15H,1-2,5-6,8H2
InChIKeyQVQZABZYIQDYCQ-UHFFFAOYSA-N
MW320.77 g/mol
LogP1.38
Rot. Bonds4

About 3-chloro-4-fluoro-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzenesulfonamide

3-chloro-4-fluoro-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzenesulfonamide (PubChem CID 852354) has the molecular formula C12H14ClFN2O3S and a molecular weight of 320.77 g/mol. Its IUPAC name is 3-chloro-4-fluoro-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-4-fluoro-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzenesulfonamide
PubChem CID852354
Molecular FormulaC12H14ClFN2O3S
Molecular Weight320.77 g/mol
Exact Mass320.04
IUPAC Name3-chloro-4-fluoro-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzenesulfonamide
SMILESO=C(CNS(=O)(=O)c1ccc(F)c(Cl)c1)N1CCCC1
InChIInChI=1S/C12H14ClFN2O3S/c13-10-7-9(3-4-11(10)14)20(18,19)15-8-12(17)16-5-1-2-6-16/h3-4,7,15H,1-2,5-6,8H2
InChIKeyQVQZABZYIQDYCQ-UHFFFAOYSA-N
XLogP1.38
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.77
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-fluoro-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzenesulfonamide?
The IUPAC name of 3-chloro-4-fluoro-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzenesulfonamide (CID 852354) is 3-chloro-4-fluoro-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzenesulfonamide.
What is the SMILES notation for 3-chloro-4-fluoro-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzenesulfonamide?
The canonical SMILES for 3-chloro-4-fluoro-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzenesulfonamide is O=C(CNS(=O)(=O)c1ccc(F)c(Cl)c1)N1CCCC1.
What is the InChIKey of 3-chloro-4-fluoro-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzenesulfonamide?
The InChIKey is QVQZABZYIQDYCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClFN2O3S/c13-10-7-9(3-4-11(10)14)20(18,19)15-8-12(17)16-5-1-2-6-16/h3-4,7,15H,1-2,5-6,8H2.
What are the key properties of 3-chloro-4-fluoro-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzenesulfonamide?
3-chloro-4-fluoro-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzenesulfonamide has a molecular weight of 320.77 g/mol, XLogP of 1.38, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-fluoro-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzenesulfonamide is sourced from PubChem (CID 852354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).