N-[[(2S)-pyrrolidin-2-yl]methyl]-4-(trifluoromethyl)benzenesulfonamide

C12H15F3N2O2S — CID 66559767

IUPACN-[[(2S)-pyrrolidin-2-yl]methyl]-4-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(NC[C@@H]1CCCN1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H15F3N2O2S/c13-12(14,15)9-3-5-11(6-4-9)20(18,19)17-8-10-2-1-7-16-10/h3-6,10,16-17H,1-2,7-8H2/t10-/m0/s1
InChIKeyMYFNKAZXVPDRRQ-JTQLQIEISA-N
MW308.33 g/mol
LogP1.74
Rot. Bonds4

About N-[[(2S)-pyrrolidin-2-yl]methyl]-4-(trifluoromethyl)benzenesulfonamide

N-[[(2S)-pyrrolidin-2-yl]methyl]-4-(trifluoromethyl)benzenesulfonamide (PubChem CID 66559767) has the molecular formula C12H15F3N2O2S and a molecular weight of 308.33 g/mol. Its IUPAC name is N-[[(2S)-pyrrolidin-2-yl]methyl]-4-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[[(2S)-pyrrolidin-2-yl]methyl]-4-(trifluoromethyl)benzenesulfonamide
PubChem CID66559767
Molecular FormulaC12H15F3N2O2S
Molecular Weight308.33 g/mol
Exact Mass308.08
IUPAC NameN-[[(2S)-pyrrolidin-2-yl]methyl]-4-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(NC[C@@H]1CCCN1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H15F3N2O2S/c13-12(14,15)9-3-5-11(6-4-9)20(18,19)17-8-10-2-1-7-16-10/h3-6,10,16-17H,1-2,7-8H2/t10-/m0/s1
InChIKeyMYFNKAZXVPDRRQ-JTQLQIEISA-N
XLogP1.74
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-pyrrolidin-2-yl]methyl]-4-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[[(2S)-pyrrolidin-2-yl]methyl]-4-(trifluoromethyl)benzenesulfonamide (CID 66559767) is N-[[(2S)-pyrrolidin-2-yl]methyl]-4-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[[(2S)-pyrrolidin-2-yl]methyl]-4-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[[(2S)-pyrrolidin-2-yl]methyl]-4-(trifluoromethyl)benzenesulfonamide is O=S(=O)(NC[C@@H]1CCCN1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[[(2S)-pyrrolidin-2-yl]methyl]-4-(trifluoromethyl)benzenesulfonamide?
The InChIKey is MYFNKAZXVPDRRQ-JTQLQIEISA-N. The full InChI is InChI=1S/C12H15F3N2O2S/c13-12(14,15)9-3-5-11(6-4-9)20(18,19)17-8-10-2-1-7-16-10/h3-6,10,16-17H,1-2,7-8H2/t10-/m0/s1.
What are the key properties of N-[[(2S)-pyrrolidin-2-yl]methyl]-4-(trifluoromethyl)benzenesulfonamide?
N-[[(2S)-pyrrolidin-2-yl]methyl]-4-(trifluoromethyl)benzenesulfonamide has a molecular weight of 308.33 g/mol, XLogP of 1.74, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S)-pyrrolidin-2-yl]methyl]-4-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 66559767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).