2-methyl-N-[1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]-5-(trifluoromethyl)benzenesulfinamide

C22H27F3N2O2S — CID 123741950

IUPAC2-methyl-N-[1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]-5-(trifluoromethyl)benzenesulfinamide
SMILESCc1ccc(C(F)(F)F)cc1S(=O)NC1CCN(Cc2ccc(OC(C)C)cc2)C1
InChIInChI=1S/C22H27F3N2O2S/c1-15(2)29-20-8-5-17(6-9-20)13-27-11-10-19(14-27)26-30(28)21-12-18(22(23,24)25)7-4-16(21)3/h4-9,12,15,19,26H,10-11,13-14H2,1-3H3
InChIKeyOUKWKZWJHDMUGO-UHFFFAOYSA-N
MW440.53 g/mol
LogP4.69
Rot. Bonds7

About 2-methyl-N-[1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]-5-(trifluoromethyl)benzenesulfinamide

2-methyl-N-[1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]-5-(trifluoromethyl)benzenesulfinamide (PubChem CID 123741950) has the molecular formula C22H27F3N2O2S and a molecular weight of 440.53 g/mol. Its IUPAC name is 2-methyl-N-[1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]-5-(trifluoromethyl)benzenesulfinamide.

Molecular Properties

Compound Name2-methyl-N-[1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]-5-(trifluoromethyl)benzenesulfinamide
PubChem CID123741950
Molecular FormulaC22H27F3N2O2S
Molecular Weight440.53 g/mol
Exact Mass440.17
IUPAC Name2-methyl-N-[1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]-5-(trifluoromethyl)benzenesulfinamide
SMILESCc1ccc(C(F)(F)F)cc1S(=O)NC1CCN(Cc2ccc(OC(C)C)cc2)C1
InChIInChI=1S/C22H27F3N2O2S/c1-15(2)29-20-8-5-17(6-9-20)13-27-11-10-19(14-27)26-30(28)21-12-18(22(23,24)25)7-4-16(21)3/h4-9,12,15,19,26H,10-11,13-14H2,1-3H3
InChIKeyOUKWKZWJHDMUGO-UHFFFAOYSA-N
XLogP4.69
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.53
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]-5-(trifluoromethyl)benzenesulfinamide?
The IUPAC name of 2-methyl-N-[1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]-5-(trifluoromethyl)benzenesulfinamide (CID 123741950) is 2-methyl-N-[1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]-5-(trifluoromethyl)benzenesulfinamide.
What is the SMILES notation for 2-methyl-N-[1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]-5-(trifluoromethyl)benzenesulfinamide?
The canonical SMILES for 2-methyl-N-[1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]-5-(trifluoromethyl)benzenesulfinamide is Cc1ccc(C(F)(F)F)cc1S(=O)NC1CCN(Cc2ccc(OC(C)C)cc2)C1.
What is the InChIKey of 2-methyl-N-[1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]-5-(trifluoromethyl)benzenesulfinamide?
The InChIKey is OUKWKZWJHDMUGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F3N2O2S/c1-15(2)29-20-8-5-17(6-9-20)13-27-11-10-19(14-27)26-30(28)21-12-18(22(23,24)25)7-4-16(21)3/h4-9,12,15,19,26H,10-11,13-14H2,1-3H3.
What are the key properties of 2-methyl-N-[1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]-5-(trifluoromethyl)benzenesulfinamide?
2-methyl-N-[1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]-5-(trifluoromethyl)benzenesulfinamide has a molecular weight of 440.53 g/mol, XLogP of 4.69, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]-5-(trifluoromethyl)benzenesulfinamide is sourced from PubChem (CID 123741950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).