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

C21H25F3N2O2S — CID 123855389

IUPACN-[1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]-3-(trifluoromethyl)benzenesulfinamide
SMILESCC(C)Oc1ccc(CN2CCC(NS(=O)c3cccc(C(F)(F)F)c3)C2)cc1
InChIInChI=1S/C21H25F3N2O2S/c1-15(2)28-19-8-6-16(7-9-19)13-26-11-10-18(14-26)25-29(27)20-5-3-4-17(12-20)21(22,23)24/h3-9,12,15,18,25H,10-11,13-14H2,1-2H3
InChIKeyMETDRAJSFDREEA-UHFFFAOYSA-N
MW426.50 g/mol
LogP4.38
Rot. Bonds7

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

N-[1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]-3-(trifluoromethyl)benzenesulfinamide (PubChem CID 123855389) has the molecular formula C21H25F3N2O2S and a molecular weight of 426.50 g/mol. Its IUPAC name is N-[1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]-3-(trifluoromethyl)benzenesulfinamide.

Molecular Properties

Compound NameN-[1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]-3-(trifluoromethyl)benzenesulfinamide
PubChem CID123855389
Molecular FormulaC21H25F3N2O2S
Molecular Weight426.50 g/mol
Exact Mass426.16
IUPAC NameN-[1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]-3-(trifluoromethyl)benzenesulfinamide
SMILESCC(C)Oc1ccc(CN2CCC(NS(=O)c3cccc(C(F)(F)F)c3)C2)cc1
InChIInChI=1S/C21H25F3N2O2S/c1-15(2)28-19-8-6-16(7-9-19)13-26-11-10-18(14-26)25-29(27)20-5-3-4-17(12-20)21(22,23)24/h3-9,12,15,18,25H,10-11,13-14H2,1-2H3
InChIKeyMETDRAJSFDREEA-UHFFFAOYSA-N
XLogP4.38
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.50
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]-3-(trifluoromethyl)benzenesulfinamide?
The IUPAC name of N-[1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]-3-(trifluoromethyl)benzenesulfinamide (CID 123855389) is N-[1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]-3-(trifluoromethyl)benzenesulfinamide.
What is the SMILES notation for N-[1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]-3-(trifluoromethyl)benzenesulfinamide?
The canonical SMILES for N-[1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]-3-(trifluoromethyl)benzenesulfinamide is CC(C)Oc1ccc(CN2CCC(NS(=O)c3cccc(C(F)(F)F)c3)C2)cc1.
What is the InChIKey of N-[1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]-3-(trifluoromethyl)benzenesulfinamide?
The InChIKey is METDRAJSFDREEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N2O2S/c1-15(2)28-19-8-6-16(7-9-19)13-26-11-10-18(14-26)25-29(27)20-5-3-4-17(12-20)21(22,23)24/h3-9,12,15,18,25H,10-11,13-14H2,1-2H3.
What are the key properties of N-[1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]-3-(trifluoromethyl)benzenesulfinamide?
N-[1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]-3-(trifluoromethyl)benzenesulfinamide has a molecular weight of 426.50 g/mol, XLogP of 4.38, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]-3-(trifluoromethyl)benzenesulfinamide is sourced from PubChem (CID 123855389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).