N-[(2S)-2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1-[3-(trifluoromethyl)phenyl]methanesulfonamide

C21H25F3N2O3S — CID 52516756

IUPACN-[(2S)-2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1-[3-(trifluoromethyl)phenyl]methanesulfonamide
SMILESCOc1ccccc1[C@@H](CNS(=O)(=O)Cc1cccc(C(F)(F)F)c1)N1CCCC1
InChIInChI=1S/C21H25F3N2O3S/c1-29-20-10-3-2-9-18(20)19(26-11-4-5-12-26)14-25-30(27,28)15-16-7-6-8-17(13-16)21(22,23)24/h2-3,6-10,13,19,25H,4-5,11-12,14-15H2,1H3/t19-/m1/s1
InChIKeyAXUPFOSQKNVZIS-LJQANCHMSA-N
MW442.50 g/mol
LogP3.97
Rot. Bonds8

About N-[(2S)-2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1-[3-(trifluoromethyl)phenyl]methanesulfonamide

N-[(2S)-2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1-[3-(trifluoromethyl)phenyl]methanesulfonamide (PubChem CID 52516756) has the molecular formula C21H25F3N2O3S and a molecular weight of 442.50 g/mol. Its IUPAC name is N-[(2S)-2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1-[3-(trifluoromethyl)phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[(2S)-2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1-[3-(trifluoromethyl)phenyl]methanesulfonamide
PubChem CID52516756
Molecular FormulaC21H25F3N2O3S
Molecular Weight442.50 g/mol
Exact Mass442.15
IUPAC NameN-[(2S)-2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1-[3-(trifluoromethyl)phenyl]methanesulfonamide
SMILESCOc1ccccc1[C@@H](CNS(=O)(=O)Cc1cccc(C(F)(F)F)c1)N1CCCC1
InChIInChI=1S/C21H25F3N2O3S/c1-29-20-10-3-2-9-18(20)19(26-11-4-5-12-26)14-25-30(27,28)15-16-7-6-8-17(13-16)21(22,23)24/h2-3,6-10,13,19,25H,4-5,11-12,14-15H2,1H3/t19-/m1/s1
InChIKeyAXUPFOSQKNVZIS-LJQANCHMSA-N
XLogP3.97
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.50
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-fluoro-N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzenesulfonamide
CID 47006062
N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]thiophene-2-sulfonamide
CID 47006058
4-[[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]sulfamoyl]-N-(2,2,2-trifluoroethyl)benzamide
CID 55352591
5-bromo-2-methoxy-N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzenesulfonamide
CID 134017257
3-[[[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]methyl]benzoic acid
CID 122030009
N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-phenylethenesulfonamide
CID 75619770
3-[[[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]amino]methyl]benzoic acid
CID 122030485
N-[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]-2,4-dimethylbenzenesulfonamide
CID 60529924
3,4-diethoxy-N-[(2R)-2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]benzenesulfonamide
CID 52697516
3,4-diethoxy-N-[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]benzenesulfonamide
CID 71685286
2-(4-methoxyphenyl)-2-pyrrolidin-1-yl-N-[[3-(trifluoromethyl)phenyl]methyl]ethanamine
CID 60590060
1-benzhydryl-4-[3-[3,5-bis(trifluoromethyl)phenyl]-1-(2-methoxyphenyl)propyl]piperazine
CID 173330340

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1-[3-(trifluoromethyl)phenyl]methanesulfonamide?
The IUPAC name of N-[(2S)-2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1-[3-(trifluoromethyl)phenyl]methanesulfonamide (CID 52516756) is N-[(2S)-2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1-[3-(trifluoromethyl)phenyl]methanesulfonamide.
What is the SMILES notation for N-[(2S)-2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1-[3-(trifluoromethyl)phenyl]methanesulfonamide?
The canonical SMILES for N-[(2S)-2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1-[3-(trifluoromethyl)phenyl]methanesulfonamide is COc1ccccc1[C@@H](CNS(=O)(=O)Cc1cccc(C(F)(F)F)c1)N1CCCC1.
What is the InChIKey of N-[(2S)-2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1-[3-(trifluoromethyl)phenyl]methanesulfonamide?
The InChIKey is AXUPFOSQKNVZIS-LJQANCHMSA-N. The full InChI is InChI=1S/C21H25F3N2O3S/c1-29-20-10-3-2-9-18(20)19(26-11-4-5-12-26)14-25-30(27,28)15-16-7-6-8-17(13-16)21(22,23)24/h2-3,6-10,13,19,25H,4-5,11-12,14-15H2,1H3/t19-/m1/s1.
What are the key properties of N-[(2S)-2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1-[3-(trifluoromethyl)phenyl]methanesulfonamide?
N-[(2S)-2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1-[3-(trifluoromethyl)phenyl]methanesulfonamide has a molecular weight of 442.50 g/mol, XLogP of 3.97, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1-[3-(trifluoromethyl)phenyl]methanesulfonamide is sourced from PubChem (CID 52516756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).