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

C22H25F3N2O3S — CID 144961584

IUPACN-[[(3R)-1-[(4-cyclopropyloxyphenyl)methyl]pyrrolidin-3-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(NC[C@@H]1CCN(Cc2ccc(OC3CC3)cc2)C1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H25F3N2O3S/c23-22(24,25)18-2-1-3-21(12-18)31(28,29)26-13-17-10-11-27(15-17)14-16-4-6-19(7-5-16)30-20-8-9-20/h1-7,12,17,20,26H,8-11,13-15H2/t17-/m0/s1
InChIKeyVJTKHTNERNRFPI-KRWDZBQOSA-N
MW454.51 g/mol
LogP4.05
Rot. Bonds8

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

N-[[(3R)-1-[(4-cyclopropyloxyphenyl)methyl]pyrrolidin-3-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 144961584) has the molecular formula C22H25F3N2O3S and a molecular weight of 454.51 g/mol. Its IUPAC name is N-[[(3R)-1-[(4-cyclopropyloxyphenyl)methyl]pyrrolidin-3-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[[(3R)-1-[(4-cyclopropyloxyphenyl)methyl]pyrrolidin-3-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide
PubChem CID144961584
Molecular FormulaC22H25F3N2O3S
Molecular Weight454.51 g/mol
Exact Mass454.15
IUPAC NameN-[[(3R)-1-[(4-cyclopropyloxyphenyl)methyl]pyrrolidin-3-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(NC[C@@H]1CCN(Cc2ccc(OC3CC3)cc2)C1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H25F3N2O3S/c23-22(24,25)18-2-1-3-21(12-18)31(28,29)26-13-17-10-11-27(15-17)14-16-4-6-19(7-5-16)30-20-8-9-20/h1-7,12,17,20,26H,8-11,13-15H2/t17-/m0/s1
InChIKeyVJTKHTNERNRFPI-KRWDZBQOSA-N
XLogP4.05
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.51
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-[(4-cyclopentyloxyphenyl)methyl]pyrrolidin-3-yl]-3-(trifluoromethyl)benzenesulfonamide
CID 123163181
(3R)-1-[[4-(trifluoromethoxy)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]pyrrolidine
CID 158782417
4-[[[3-(trifluoromethyl)phenyl]sulfonylamino]methyl]piperidine-1-carboxylate
CID 152770738
3-[(1-benzylpiperidin-3-yl)methylsulfamoyl]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 44526052
N-[[1-(oxolan-3-yl)piperidin-4-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide
CID 119104068
N-[(3R)-1-[(4-cyclopropyloxyphenyl)methyl]pyrrolidin-3-yl]-2-methyl-5-(trifluoromethyl)benzenesulfonamide
CID 118521530
N-[(3-chlorocyclobutyl)methyl]-3-(trifluoromethyl)benzenesulfonamide
CID 66004822
N-[(1-benzylpiperidin-4-yl)methyl]-3-fluorobenzenesulfonamide
CID 16887794
N-(cyclopropylmethyl)-3-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]benzenesulfonamide
CID 37023245
N-[[(3R)-oxolan-3-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide
CID 94061219
N-[2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzenesulfonamide
CID 55407572
(3R)-1-[[4-(2-methoxyphenyl)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]pyrrolidine
CID 160934077

Frequently Asked Questions

What is the IUPAC name of N-[[(3R)-1-[(4-cyclopropyloxyphenyl)methyl]pyrrolidin-3-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[[(3R)-1-[(4-cyclopropyloxyphenyl)methyl]pyrrolidin-3-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide (CID 144961584) is N-[[(3R)-1-[(4-cyclopropyloxyphenyl)methyl]pyrrolidin-3-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[[(3R)-1-[(4-cyclopropyloxyphenyl)methyl]pyrrolidin-3-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[[(3R)-1-[(4-cyclopropyloxyphenyl)methyl]pyrrolidin-3-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide is O=S(=O)(NC[C@@H]1CCN(Cc2ccc(OC3CC3)cc2)C1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[[(3R)-1-[(4-cyclopropyloxyphenyl)methyl]pyrrolidin-3-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is VJTKHTNERNRFPI-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H25F3N2O3S/c23-22(24,25)18-2-1-3-21(12-18)31(28,29)26-13-17-10-11-27(15-17)14-16-4-6-19(7-5-16)30-20-8-9-20/h1-7,12,17,20,26H,8-11,13-15H2/t17-/m0/s1.
What are the key properties of N-[[(3R)-1-[(4-cyclopropyloxyphenyl)methyl]pyrrolidin-3-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide?
N-[[(3R)-1-[(4-cyclopropyloxyphenyl)methyl]pyrrolidin-3-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 454.51 g/mol, XLogP of 4.05, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3R)-1-[(4-cyclopropyloxyphenyl)methyl]pyrrolidin-3-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 144961584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).