N-[(2R)-3-(2,4-dimethylpyrrolidin-1-yl)-2-hydroxypropyl]-N-(trifluoromethyl)benzenesulfonamide

C16H23F3N2O3S — CID 69366996

IUPACN-[(2R)-3-(2,4-dimethylpyrrolidin-1-yl)-2-hydroxypropyl]-N-(trifluoromethyl)benzenesulfonamide
SMILESCC1CC(C)N(C[C@@H](O)CN(C(F)(F)F)S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C16H23F3N2O3S/c1-12-8-13(2)20(9-12)10-14(22)11-21(16(17,18)19)25(23,24)15-6-4-3-5-7-15/h3-7,12-14,22H,8-11H2,1-2H3/t12?,13?,14-/m1/s1
InChIKeyYGERLXWNKODBNC-JXQTWKCFSA-N
MW380.43 g/mol
LogP2.29
Rot. Bonds6

About N-[(2R)-3-(2,4-dimethylpyrrolidin-1-yl)-2-hydroxypropyl]-N-(trifluoromethyl)benzenesulfonamide

N-[(2R)-3-(2,4-dimethylpyrrolidin-1-yl)-2-hydroxypropyl]-N-(trifluoromethyl)benzenesulfonamide (PubChem CID 69366996) has the molecular formula C16H23F3N2O3S and a molecular weight of 380.43 g/mol. Its IUPAC name is N-[(2R)-3-(2,4-dimethylpyrrolidin-1-yl)-2-hydroxypropyl]-N-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[(2R)-3-(2,4-dimethylpyrrolidin-1-yl)-2-hydroxypropyl]-N-(trifluoromethyl)benzenesulfonamide
PubChem CID69366996
Molecular FormulaC16H23F3N2O3S
Molecular Weight380.43 g/mol
Exact Mass380.14
IUPAC NameN-[(2R)-3-(2,4-dimethylpyrrolidin-1-yl)-2-hydroxypropyl]-N-(trifluoromethyl)benzenesulfonamide
SMILESCC1CC(C)N(C[C@@H](O)CN(C(F)(F)F)S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C16H23F3N2O3S/c1-12-8-13(2)20(9-12)10-14(22)11-21(16(17,18)19)25(23,24)15-6-4-3-5-7-15/h3-7,12-14,22H,8-11H2,1-2H3/t12?,13?,14-/m1/s1
InChIKeyYGERLXWNKODBNC-JXQTWKCFSA-N
XLogP2.29
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.43
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-3-(2,4-dimethylpyrrolidin-1-yl)-2-hydroxypropyl]-N-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[(2R)-3-(2,4-dimethylpyrrolidin-1-yl)-2-hydroxypropyl]-N-(trifluoromethyl)benzenesulfonamide (CID 69366996) is N-[(2R)-3-(2,4-dimethylpyrrolidin-1-yl)-2-hydroxypropyl]-N-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[(2R)-3-(2,4-dimethylpyrrolidin-1-yl)-2-hydroxypropyl]-N-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[(2R)-3-(2,4-dimethylpyrrolidin-1-yl)-2-hydroxypropyl]-N-(trifluoromethyl)benzenesulfonamide is CC1CC(C)N(C[C@@H](O)CN(C(F)(F)F)S(=O)(=O)c2ccccc2)C1.
What is the InChIKey of N-[(2R)-3-(2,4-dimethylpyrrolidin-1-yl)-2-hydroxypropyl]-N-(trifluoromethyl)benzenesulfonamide?
The InChIKey is YGERLXWNKODBNC-JXQTWKCFSA-N. The full InChI is InChI=1S/C16H23F3N2O3S/c1-12-8-13(2)20(9-12)10-14(22)11-21(16(17,18)19)25(23,24)15-6-4-3-5-7-15/h3-7,12-14,22H,8-11H2,1-2H3/t12?,13?,14-/m1/s1.
What are the key properties of N-[(2R)-3-(2,4-dimethylpyrrolidin-1-yl)-2-hydroxypropyl]-N-(trifluoromethyl)benzenesulfonamide?
N-[(2R)-3-(2,4-dimethylpyrrolidin-1-yl)-2-hydroxypropyl]-N-(trifluoromethyl)benzenesulfonamide has a molecular weight of 380.43 g/mol, XLogP of 2.29, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-3-(2,4-dimethylpyrrolidin-1-yl)-2-hydroxypropyl]-N-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 69366996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).