4-chloro-N-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide

C14H19ClF3N2O2S+ — CID 2561975

IUPAC4-chloro-N-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESCC[NH+]1CCC[C@@H]1CNS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C14H18ClF3N2O2S/c1-2-20-7-3-4-10(20)9-19-23(21,22)11-5-6-13(15)12(8-11)14(16,17)18/h5-6,8,10,19H,2-4,7,9H2,1H3/p+1/t10-/m1/s1
InChIKeyIAYJSMKPFXGSCP-SNVBAGLBSA-O
MW371.83 g/mol
LogP1.70
Rot. Bonds5

About 4-chloro-N-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide

4-chloro-N-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 2561975) has the molecular formula C14H19ClF3N2O2S+ and a molecular weight of 371.83 g/mol. Its IUPAC name is 4-chloro-N-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide
PubChem CID2561975
Molecular FormulaC14H19ClF3N2O2S+
Molecular Weight371.83 g/mol
Exact Mass371.08
IUPAC Name4-chloro-N-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESCC[NH+]1CCC[C@@H]1CNS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C14H18ClF3N2O2S/c1-2-20-7-3-4-10(20)9-19-23(21,22)11-5-6-13(15)12(8-11)14(16,17)18/h5-6,8,10,19H,2-4,7,9H2,1H3/p+1/t10-/m1/s1
InChIKeyIAYJSMKPFXGSCP-SNVBAGLBSA-O
XLogP1.70
TPSA50.61 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.83
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 4-chloro-N-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide (CID 2561975) is 4-chloro-N-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide is CC[NH+]1CCC[C@@H]1CNS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 4-chloro-N-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is IAYJSMKPFXGSCP-SNVBAGLBSA-O. The full InChI is InChI=1S/C14H18ClF3N2O2S/c1-2-20-7-3-4-10(20)9-19-23(21,22)11-5-6-13(15)12(8-11)14(16,17)18/h5-6,8,10,19H,2-4,7,9H2,1H3/p+1/t10-/m1/s1.
What are the key properties of 4-chloro-N-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide?
4-chloro-N-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 371.83 g/mol, XLogP of 1.70, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 2561975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).