N-[(1S)-1-[(2S)-1-benzylpyrrolidin-2-yl]-2,2,2-trifluoroethyl]-2-methylpropane-2-sulfinamide

C17H25F3N2OS — CID 101186975

IUPACN-[(1S)-1-[(2S)-1-benzylpyrrolidin-2-yl]-2,2,2-trifluoroethyl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)S(=O)N[C@@H]([C@@H]1CCCN1Cc1ccccc1)C(F)(F)F
InChIInChI=1S/C17H25F3N2OS/c1-16(2,3)24(23)21-15(17(18,19)20)14-10-7-11-22(14)12-13-8-5-4-6-9-13/h4-6,8-9,14-15,21H,7,10-12H2,1-3H3/t14-,15-,24?/m0/s1
InChIKeyQKRDQYHDOUFNQW-QZOKSUHYSA-N
MW362.46 g/mol
LogP3.63
Rot. Bonds5

About N-[(1S)-1-[(2S)-1-benzylpyrrolidin-2-yl]-2,2,2-trifluoroethyl]-2-methylpropane-2-sulfinamide

N-[(1S)-1-[(2S)-1-benzylpyrrolidin-2-yl]-2,2,2-trifluoroethyl]-2-methylpropane-2-sulfinamide (PubChem CID 101186975) has the molecular formula C17H25F3N2OS and a molecular weight of 362.46 g/mol. Its IUPAC name is N-[(1S)-1-[(2S)-1-benzylpyrrolidin-2-yl]-2,2,2-trifluoroethyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound NameN-[(1S)-1-[(2S)-1-benzylpyrrolidin-2-yl]-2,2,2-trifluoroethyl]-2-methylpropane-2-sulfinamide
PubChem CID101186975
Molecular FormulaC17H25F3N2OS
Molecular Weight362.46 g/mol
Exact Mass362.16
IUPAC NameN-[(1S)-1-[(2S)-1-benzylpyrrolidin-2-yl]-2,2,2-trifluoroethyl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)S(=O)N[C@@H]([C@@H]1CCCN1Cc1ccccc1)C(F)(F)F
InChIInChI=1S/C17H25F3N2OS/c1-16(2,3)24(23)21-15(17(18,19)20)14-10-7-11-22(14)12-13-8-5-4-6-9-13/h4-6,8-9,14-15,21H,7,10-12H2,1-3H3/t14-,15-,24?/m0/s1
InChIKeyQKRDQYHDOUFNQW-QZOKSUHYSA-N
XLogP3.63
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.46
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(S)-N-(2-(trifluoromethyl)benzyl)-N-(pyrrolidin-3-yl)methanesulfonamide
CID 44578316
(1-Benzylpyrrolidin-2-yl)methanamine
CID 9855700
[(2S)-1-benzylpyrrolidin-2-yl]methanamine
CID 12275355
1-Benzyl-2-methylpyrrolidin-3-amine
CID 12861920
N'-[2-[(4-fluorophenyl)methyl]-1,1-dioxo-1,2-thiazolidin-4-yl]-N,N,N'-trimethylethane-1,2-diamine
CID 51360648
4-(2,5-Dihydropyrrol-1-yl)-2-[(4-fluorophenyl)methyl]-1,2-thiazolidine 1,1-dioxide
CID 51360650
N-[3-(2-phenylpyrrolidin-1-yl)propyl]methanesulfonamide
CID 47077875
N-[(3S,4R)-1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl]-3-fluorobenzenesulfonamide
CID 124074668
N-[(2S,3S)-3-(dibenzylamino)-1,1,1-trifluoro-4-phenylbutan-2-yl]-2-methylpropane-2-sulfinamide
CID 101186972
(R)-1-((S)-2-Methyl-propane-2-sulfinyl)-2-(4-fluorophenyl)-pyrrolidine
CID 46188853
N-benzyl-1-(1-ethylpyrrolidin-2-yl)methanamine
CID 3157145
(2R,3R)-1-benzyl-2-methyl-pyrrolidin-3-amine
CID 11127085

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[(2S)-1-benzylpyrrolidin-2-yl]-2,2,2-trifluoroethyl]-2-methylpropane-2-sulfinamide?
The IUPAC name of N-[(1S)-1-[(2S)-1-benzylpyrrolidin-2-yl]-2,2,2-trifluoroethyl]-2-methylpropane-2-sulfinamide (CID 101186975) is N-[(1S)-1-[(2S)-1-benzylpyrrolidin-2-yl]-2,2,2-trifluoroethyl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for N-[(1S)-1-[(2S)-1-benzylpyrrolidin-2-yl]-2,2,2-trifluoroethyl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for N-[(1S)-1-[(2S)-1-benzylpyrrolidin-2-yl]-2,2,2-trifluoroethyl]-2-methylpropane-2-sulfinamide is CC(C)(C)S(=O)N[C@@H]([C@@H]1CCCN1Cc1ccccc1)C(F)(F)F.
What is the InChIKey of N-[(1S)-1-[(2S)-1-benzylpyrrolidin-2-yl]-2,2,2-trifluoroethyl]-2-methylpropane-2-sulfinamide?
The InChIKey is QKRDQYHDOUFNQW-QZOKSUHYSA-N. The full InChI is InChI=1S/C17H25F3N2OS/c1-16(2,3)24(23)21-15(17(18,19)20)14-10-7-11-22(14)12-13-8-5-4-6-9-13/h4-6,8-9,14-15,21H,7,10-12H2,1-3H3/t14-,15-,24?/m0/s1.
What are the key properties of N-[(1S)-1-[(2S)-1-benzylpyrrolidin-2-yl]-2,2,2-trifluoroethyl]-2-methylpropane-2-sulfinamide?
N-[(1S)-1-[(2S)-1-benzylpyrrolidin-2-yl]-2,2,2-trifluoroethyl]-2-methylpropane-2-sulfinamide has a molecular weight of 362.46 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[(2S)-1-benzylpyrrolidin-2-yl]-2,2,2-trifluoroethyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 101186975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).