N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyl-1-(4-methylsulfonylphenyl)methanesulfonamide

C21H28N2O5S2 — CID 67839495

IUPACN-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyl-1-(4-methylsulfonylphenyl)methanesulfonamide
SMILESCN([C@H](CN1CC[C@H](O)C1)c1ccccc1)S(=O)(=O)Cc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C21H28N2O5S2/c1-22(30(27,28)16-17-8-10-20(11-9-17)29(2,25)26)21(18-6-4-3-5-7-18)15-23-13-12-19(24)14-23/h3-11,19,21,24H,12-16H2,1-2H3/t19-,21+/m0/s1
InChIKeyQBKVNKCHPRIFLE-PZJWPPBQSA-N
MW452.60 g/mol
LogP1.66
Rot. Bonds8

About N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyl-1-(4-methylsulfonylphenyl)methanesulfonamide

N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyl-1-(4-methylsulfonylphenyl)methanesulfonamide (PubChem CID 67839495) has the molecular formula C21H28N2O5S2 and a molecular weight of 452.60 g/mol. Its IUPAC name is N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyl-1-(4-methylsulfonylphenyl)methanesulfonamide.

Molecular Properties

Compound NameN-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyl-1-(4-methylsulfonylphenyl)methanesulfonamide
PubChem CID67839495
Molecular FormulaC21H28N2O5S2
Molecular Weight452.60 g/mol
Exact Mass452.14
IUPAC NameN-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyl-1-(4-methylsulfonylphenyl)methanesulfonamide
SMILESCN([C@H](CN1CC[C@H](O)C1)c1ccccc1)S(=O)(=O)Cc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C21H28N2O5S2/c1-22(30(27,28)16-17-8-10-20(11-9-17)29(2,25)26)21(18-6-4-3-5-7-18)15-23-13-12-19(24)14-23/h3-11,19,21,24H,12-16H2,1-2H3/t19-,21+/m0/s1
InChIKeyQBKVNKCHPRIFLE-PZJWPPBQSA-N
XLogP1.66
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.60
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methyl-1-[4-(trifluoromethyl)phenyl]methanesulfonamide
CID 67840205
N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-2-[4-(methanesulfonamido)phenyl]-N-methylacetamide;hydrochloride
CID 23594235
(3S)-1-[(2S)-2-[methyl-[2-(2-nitrophenyl)ethyl]amino]-2-phenylethyl]pyrrolidin-3-ol
CID 144767871
N-[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methyl-2-[4-[(methylsulfonylmethylamino)methyl]phenyl]acetamide;hydrochloride
CID 22253451
N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-2-[4-[2-(methanesulfonamido)ethyl]phenyl]-N-methylacetamide;hydrochloride
CID 23594231
N-[(1S)-2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-2-[4-(methanesulfonamidomethyl)anilino]-N-methylacetamide
CID 69411818
N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyl-2-(4-nitrophenyl)acetamide
CID 57021853
N'-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-[4-(methanesulfonamido)phenyl]-N'-methylpropanediamide
CID 21074158
N-[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methyl-2-(N-methylanilino)acetamide
CID 21074159
N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyl-2-[4-[(propan-2-ylsulfonylamino)methyl]phenyl]acetamide
CID 23594243
4-[[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-methylamino]-N,N-dimethylbenzamide
CID 57208985
N-[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methyl-2-[4-[(propylsulfonylamino)methyl]phenyl]acetamide
CID 22253485

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyl-1-(4-methylsulfonylphenyl)methanesulfonamide?
The IUPAC name of N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyl-1-(4-methylsulfonylphenyl)methanesulfonamide (CID 67839495) is N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyl-1-(4-methylsulfonylphenyl)methanesulfonamide.
What is the SMILES notation for N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyl-1-(4-methylsulfonylphenyl)methanesulfonamide?
The canonical SMILES for N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyl-1-(4-methylsulfonylphenyl)methanesulfonamide is CN([C@H](CN1CC[C@H](O)C1)c1ccccc1)S(=O)(=O)Cc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyl-1-(4-methylsulfonylphenyl)methanesulfonamide?
The InChIKey is QBKVNKCHPRIFLE-PZJWPPBQSA-N. The full InChI is InChI=1S/C21H28N2O5S2/c1-22(30(27,28)16-17-8-10-20(11-9-17)29(2,25)26)21(18-6-4-3-5-7-18)15-23-13-12-19(24)14-23/h3-11,19,21,24H,12-16H2,1-2H3/t19-,21+/m0/s1.
What are the key properties of N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyl-1-(4-methylsulfonylphenyl)methanesulfonamide?
N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyl-1-(4-methylsulfonylphenyl)methanesulfonamide has a molecular weight of 452.60 g/mol, XLogP of 1.66, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyl-1-(4-methylsulfonylphenyl)methanesulfonamide is sourced from PubChem (CID 67839495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).