3-chloro-4-fluoro-N-[2-(3-methylsulfonylpyrrolidin-1-yl)-2-oxoethyl]benzenesulfonamide

C13H16ClFN2O5S2 — CID 90586872

IUPAC3-chloro-4-fluoro-N-[2-(3-methylsulfonylpyrrolidin-1-yl)-2-oxoethyl]benzenesulfonamide
SMILESCS(=O)(=O)C1CCN(C(=O)CNS(=O)(=O)c2ccc(F)c(Cl)c2)C1
InChIInChI=1S/C13H16ClFN2O5S2/c1-23(19,20)10-4-5-17(8-10)13(18)7-16-24(21,22)9-2-3-12(15)11(14)6-9/h2-3,6,10,16H,4-5,7-8H2,1H3
InChIKeyNURIZDSXTBGTSE-UHFFFAOYSA-N
MW398.87 g/mol
LogP0.40
Rot. Bonds5

About 3-chloro-4-fluoro-N-[2-(3-methylsulfonylpyrrolidin-1-yl)-2-oxoethyl]benzenesulfonamide

3-chloro-4-fluoro-N-[2-(3-methylsulfonylpyrrolidin-1-yl)-2-oxoethyl]benzenesulfonamide (PubChem CID 90586872) has the molecular formula C13H16ClFN2O5S2 and a molecular weight of 398.87 g/mol. Its IUPAC name is 3-chloro-4-fluoro-N-[2-(3-methylsulfonylpyrrolidin-1-yl)-2-oxoethyl]benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-4-fluoro-N-[2-(3-methylsulfonylpyrrolidin-1-yl)-2-oxoethyl]benzenesulfonamide
PubChem CID90586872
Molecular FormulaC13H16ClFN2O5S2
Molecular Weight398.87 g/mol
Exact Mass398.02
IUPAC Name3-chloro-4-fluoro-N-[2-(3-methylsulfonylpyrrolidin-1-yl)-2-oxoethyl]benzenesulfonamide
SMILESCS(=O)(=O)C1CCN(C(=O)CNS(=O)(=O)c2ccc(F)c(Cl)c2)C1
InChIInChI=1S/C13H16ClFN2O5S2/c1-23(19,20)10-4-5-17(8-10)13(18)7-16-24(21,22)9-2-3-12(15)11(14)6-9/h2-3,6,10,16H,4-5,7-8H2,1H3
InChIKeyNURIZDSXTBGTSE-UHFFFAOYSA-N
XLogP0.40
TPSA100.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.87
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-fluoro-N-[2-(3-methylsulfonylpyrrolidin-1-yl)-2-oxoethyl]benzenesulfonamide?
The IUPAC name of 3-chloro-4-fluoro-N-[2-(3-methylsulfonylpyrrolidin-1-yl)-2-oxoethyl]benzenesulfonamide (CID 90586872) is 3-chloro-4-fluoro-N-[2-(3-methylsulfonylpyrrolidin-1-yl)-2-oxoethyl]benzenesulfonamide.
What is the SMILES notation for 3-chloro-4-fluoro-N-[2-(3-methylsulfonylpyrrolidin-1-yl)-2-oxoethyl]benzenesulfonamide?
The canonical SMILES for 3-chloro-4-fluoro-N-[2-(3-methylsulfonylpyrrolidin-1-yl)-2-oxoethyl]benzenesulfonamide is CS(=O)(=O)C1CCN(C(=O)CNS(=O)(=O)c2ccc(F)c(Cl)c2)C1.
What is the InChIKey of 3-chloro-4-fluoro-N-[2-(3-methylsulfonylpyrrolidin-1-yl)-2-oxoethyl]benzenesulfonamide?
The InChIKey is NURIZDSXTBGTSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClFN2O5S2/c1-23(19,20)10-4-5-17(8-10)13(18)7-16-24(21,22)9-2-3-12(15)11(14)6-9/h2-3,6,10,16H,4-5,7-8H2,1H3.
What are the key properties of 3-chloro-4-fluoro-N-[2-(3-methylsulfonylpyrrolidin-1-yl)-2-oxoethyl]benzenesulfonamide?
3-chloro-4-fluoro-N-[2-(3-methylsulfonylpyrrolidin-1-yl)-2-oxoethyl]benzenesulfonamide has a molecular weight of 398.87 g/mol, XLogP of 0.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-fluoro-N-[2-(3-methylsulfonylpyrrolidin-1-yl)-2-oxoethyl]benzenesulfonamide is sourced from PubChem (CID 90586872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).