(2S)-N,N-dimethyl-2-[5-[2-[4-(trifluoromethyl)phenoxy]ethyl]-1H-pyrazol-3-yl]pyrrolidine-1-sulfonamide

C18H23F3N4O3S — CID 92621353

IUPAC(2S)-N,N-dimethyl-2-[5-[2-[4-(trifluoromethyl)phenoxy]ethyl]-1H-pyrazol-3-yl]pyrrolidine-1-sulfonamide
SMILESCN(C)S(=O)(=O)N1CCC[C@H]1c1cc(CCOc2ccc(C(F)(F)F)cc2)[nH]n1
InChIInChI=1S/C18H23F3N4O3S/c1-24(2)29(26,27)25-10-3-4-17(25)16-12-14(22-23-16)9-11-28-15-7-5-13(6-8-15)18(19,20)21/h5-8,12,17H,3-4,9-11H2,1-2H3,(H,22,23)/t17-/m0/s1
InChIKeyYNBMSMIDELTIOU-KRWDZBQOSA-N
MW432.47 g/mol
LogP2.99
Rot. Bonds7

About (2S)-N,N-dimethyl-2-[5-[2-[4-(trifluoromethyl)phenoxy]ethyl]-1H-pyrazol-3-yl]pyrrolidine-1-sulfonamide

(2S)-N,N-dimethyl-2-[5-[2-[4-(trifluoromethyl)phenoxy]ethyl]-1H-pyrazol-3-yl]pyrrolidine-1-sulfonamide (PubChem CID 92621353) has the molecular formula C18H23F3N4O3S and a molecular weight of 432.47 g/mol. Its IUPAC name is (2S)-N,N-dimethyl-2-[5-[2-[4-(trifluoromethyl)phenoxy]ethyl]-1H-pyrazol-3-yl]pyrrolidine-1-sulfonamide.

Molecular Properties

Compound Name(2S)-N,N-dimethyl-2-[5-[2-[4-(trifluoromethyl)phenoxy]ethyl]-1H-pyrazol-3-yl]pyrrolidine-1-sulfonamide
PubChem CID92621353
Molecular FormulaC18H23F3N4O3S
Molecular Weight432.47 g/mol
Exact Mass432.14
IUPAC Name(2S)-N,N-dimethyl-2-[5-[2-[4-(trifluoromethyl)phenoxy]ethyl]-1H-pyrazol-3-yl]pyrrolidine-1-sulfonamide
SMILESCN(C)S(=O)(=O)N1CCC[C@H]1c1cc(CCOc2ccc(C(F)(F)F)cc2)[nH]n1
InChIInChI=1S/C18H23F3N4O3S/c1-24(2)29(26,27)25-10-3-4-17(25)16-12-14(22-23-16)9-11-28-15-7-5-13(6-8-15)18(19,20)21/h5-8,12,17H,3-4,9-11H2,1-2H3,(H,22,23)/t17-/m0/s1
InChIKeyYNBMSMIDELTIOU-KRWDZBQOSA-N
XLogP2.99
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.47
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-N,N-dimethyl-2-[5-[2-[4-(trifluoromethyl)phenoxy]ethyl]-1H-pyrazol-3-yl]pyrrolidine-1-sulfonamide?
The IUPAC name of (2S)-N,N-dimethyl-2-[5-[2-[4-(trifluoromethyl)phenoxy]ethyl]-1H-pyrazol-3-yl]pyrrolidine-1-sulfonamide (CID 92621353) is (2S)-N,N-dimethyl-2-[5-[2-[4-(trifluoromethyl)phenoxy]ethyl]-1H-pyrazol-3-yl]pyrrolidine-1-sulfonamide.
What is the SMILES notation for (2S)-N,N-dimethyl-2-[5-[2-[4-(trifluoromethyl)phenoxy]ethyl]-1H-pyrazol-3-yl]pyrrolidine-1-sulfonamide?
The canonical SMILES for (2S)-N,N-dimethyl-2-[5-[2-[4-(trifluoromethyl)phenoxy]ethyl]-1H-pyrazol-3-yl]pyrrolidine-1-sulfonamide is CN(C)S(=O)(=O)N1CCC[C@H]1c1cc(CCOc2ccc(C(F)(F)F)cc2)[nH]n1.
What is the InChIKey of (2S)-N,N-dimethyl-2-[5-[2-[4-(trifluoromethyl)phenoxy]ethyl]-1H-pyrazol-3-yl]pyrrolidine-1-sulfonamide?
The InChIKey is YNBMSMIDELTIOU-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H23F3N4O3S/c1-24(2)29(26,27)25-10-3-4-17(25)16-12-14(22-23-16)9-11-28-15-7-5-13(6-8-15)18(19,20)21/h5-8,12,17H,3-4,9-11H2,1-2H3,(H,22,23)/t17-/m0/s1.
What are the key properties of (2S)-N,N-dimethyl-2-[5-[2-[4-(trifluoromethyl)phenoxy]ethyl]-1H-pyrazol-3-yl]pyrrolidine-1-sulfonamide?
(2S)-N,N-dimethyl-2-[5-[2-[4-(trifluoromethyl)phenoxy]ethyl]-1H-pyrazol-3-yl]pyrrolidine-1-sulfonamide has a molecular weight of 432.47 g/mol, XLogP of 2.99, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N,N-dimethyl-2-[5-[2-[4-(trifluoromethyl)phenoxy]ethyl]-1H-pyrazol-3-yl]pyrrolidine-1-sulfonamide is sourced from PubChem (CID 92621353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).