N-[(3R)-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]-3-(trifluoromethyl)benzenesulfonamide

C21H25F3N2O3S — CID 130224292

IUPACN-[(3R)-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]-3-(trifluoromethyl)benzenesulfonamide
SMILESCC(C)Oc1ccc(CN2CC[C@@H](NS(=O)(=O)c3cccc(C(F)(F)F)c3)C2)cc1
InChIInChI=1S/C21H25F3N2O3S/c1-15(2)29-19-8-6-16(7-9-19)13-26-11-10-18(14-26)25-30(27,28)20-5-3-4-17(12-20)21(22,23)24/h3-9,12,15,18,25H,10-11,13-14H2,1-2H3/t18-/m1/s1
InChIKeyODPXDROSGHJBSO-GOSISDBHSA-N
MW442.50 g/mol
LogP4.05
Rot. Bonds7

About N-[(3R)-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]-3-(trifluoromethyl)benzenesulfonamide

N-[(3R)-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 130224292) has the molecular formula C21H25F3N2O3S and a molecular weight of 442.50 g/mol. Its IUPAC name is N-[(3R)-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[(3R)-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]-3-(trifluoromethyl)benzenesulfonamide
PubChem CID130224292
Molecular FormulaC21H25F3N2O3S
Molecular Weight442.50 g/mol
Exact Mass442.15
IUPAC NameN-[(3R)-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]-3-(trifluoromethyl)benzenesulfonamide
SMILESCC(C)Oc1ccc(CN2CC[C@@H](NS(=O)(=O)c3cccc(C(F)(F)F)c3)C2)cc1
InChIInChI=1S/C21H25F3N2O3S/c1-15(2)29-19-8-6-16(7-9-19)13-26-11-10-18(14-26)25-30(27,28)20-5-3-4-17(12-20)21(22,23)24/h3-9,12,15,18,25H,10-11,13-14H2,1-2H3/t18-/m1/s1
InChIKeyODPXDROSGHJBSO-GOSISDBHSA-N
XLogP4.05
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.50
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[(3R)-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]-3-(trifluoromethyl)benzenesulfonamide (CID 130224292) is N-[(3R)-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[(3R)-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[(3R)-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]-3-(trifluoromethyl)benzenesulfonamide is CC(C)Oc1ccc(CN2CC[C@@H](NS(=O)(=O)c3cccc(C(F)(F)F)c3)C2)cc1.
What is the InChIKey of N-[(3R)-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is ODPXDROSGHJBSO-GOSISDBHSA-N. The full InChI is InChI=1S/C21H25F3N2O3S/c1-15(2)29-19-8-6-16(7-9-19)13-26-11-10-18(14-26)25-30(27,28)20-5-3-4-17(12-20)21(22,23)24/h3-9,12,15,18,25H,10-11,13-14H2,1-2H3/t18-/m1/s1.
What are the key properties of N-[(3R)-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]-3-(trifluoromethyl)benzenesulfonamide?
N-[(3R)-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 442.50 g/mol, XLogP of 4.05, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 130224292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).