N-[(3R)-1-[(4-pyrazol-1-ylphenyl)methyl]pyrrolidin-3-yl]-3-(trifluoromethyl)benzenesulfonamide

C21H21F3N4O2S — CID 118521663

IUPACN-[(3R)-1-[(4-pyrazol-1-ylphenyl)methyl]pyrrolidin-3-yl]-3-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(N[C@@H]1CCN(Cc2ccc(-n3cccn3)cc2)C1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H21F3N4O2S/c22-21(23,24)17-3-1-4-20(13-17)31(29,30)26-18-9-12-27(15-18)14-16-5-7-19(8-6-16)28-11-2-10-25-28/h1-8,10-11,13,18,26H,9,12,14-15H2/t18-/m1/s1
InChIKeyCAGVZQQSXLMISA-GOSISDBHSA-N
MW450.49 g/mol
LogP3.44
Rot. Bonds6

About N-[(3R)-1-[(4-pyrazol-1-ylphenyl)methyl]pyrrolidin-3-yl]-3-(trifluoromethyl)benzenesulfonamide

N-[(3R)-1-[(4-pyrazol-1-ylphenyl)methyl]pyrrolidin-3-yl]-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 118521663) has the molecular formula C21H21F3N4O2S and a molecular weight of 450.49 g/mol. Its IUPAC name is N-[(3R)-1-[(4-pyrazol-1-ylphenyl)methyl]pyrrolidin-3-yl]-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[(3R)-1-[(4-pyrazol-1-ylphenyl)methyl]pyrrolidin-3-yl]-3-(trifluoromethyl)benzenesulfonamide
PubChem CID118521663
Molecular FormulaC21H21F3N4O2S
Molecular Weight450.49 g/mol
Exact Mass450.13
IUPAC NameN-[(3R)-1-[(4-pyrazol-1-ylphenyl)methyl]pyrrolidin-3-yl]-3-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(N[C@@H]1CCN(Cc2ccc(-n3cccn3)cc2)C1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H21F3N4O2S/c22-21(23,24)17-3-1-4-20(13-17)31(29,30)26-18-9-12-27(15-18)14-16-5-7-19(8-6-16)28-11-2-10-25-28/h1-8,10-11,13,18,26H,9,12,14-15H2/t18-/m1/s1
InChIKeyCAGVZQQSXLMISA-GOSISDBHSA-N
XLogP3.44
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.49
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-[(4-pyrazol-1-ylphenyl)methyl]pyrrolidin-3-yl]-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[(3R)-1-[(4-pyrazol-1-ylphenyl)methyl]pyrrolidin-3-yl]-3-(trifluoromethyl)benzenesulfonamide (CID 118521663) is N-[(3R)-1-[(4-pyrazol-1-ylphenyl)methyl]pyrrolidin-3-yl]-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[(3R)-1-[(4-pyrazol-1-ylphenyl)methyl]pyrrolidin-3-yl]-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[(3R)-1-[(4-pyrazol-1-ylphenyl)methyl]pyrrolidin-3-yl]-3-(trifluoromethyl)benzenesulfonamide is O=S(=O)(N[C@@H]1CCN(Cc2ccc(-n3cccn3)cc2)C1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[(3R)-1-[(4-pyrazol-1-ylphenyl)methyl]pyrrolidin-3-yl]-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is CAGVZQQSXLMISA-GOSISDBHSA-N. The full InChI is InChI=1S/C21H21F3N4O2S/c22-21(23,24)17-3-1-4-20(13-17)31(29,30)26-18-9-12-27(15-18)14-16-5-7-19(8-6-16)28-11-2-10-25-28/h1-8,10-11,13,18,26H,9,12,14-15H2/t18-/m1/s1.
What are the key properties of N-[(3R)-1-[(4-pyrazol-1-ylphenyl)methyl]pyrrolidin-3-yl]-3-(trifluoromethyl)benzenesulfonamide?
N-[(3R)-1-[(4-pyrazol-1-ylphenyl)methyl]pyrrolidin-3-yl]-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 450.49 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-[(4-pyrazol-1-ylphenyl)methyl]pyrrolidin-3-yl]-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 118521663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).