(2S)-2-methylsulfonyl-N-[[(3S)-1-phenylpyrrolidin-3-yl]methyl]propanamide

C15H22N2O3S — CID 94166556

IUPAC(2S)-2-methylsulfonyl-N-[[(3S)-1-phenylpyrrolidin-3-yl]methyl]propanamide
SMILESC[C@@H](C(=O)NC[C@@H]1CCN(c2ccccc2)C1)S(C)(=O)=O
InChIInChI=1S/C15H22N2O3S/c1-12(21(2,19)20)15(18)16-10-13-8-9-17(11-13)14-6-4-3-5-7-14/h3-7,12-13H,8-11H2,1-2H3,(H,16,18)/t12-,13-/m0/s1
InChIKeyITBSIZAWIHGDKZ-STQMWFEESA-N
MW310.42 g/mol
LogP1.06
Rot. Bonds5

About (2S)-2-methylsulfonyl-N-[[(3S)-1-phenylpyrrolidin-3-yl]methyl]propanamide

(2S)-2-methylsulfonyl-N-[[(3S)-1-phenylpyrrolidin-3-yl]methyl]propanamide (PubChem CID 94166556) has the molecular formula C15H22N2O3S and a molecular weight of 310.42 g/mol. Its IUPAC name is (2S)-2-methylsulfonyl-N-[[(3S)-1-phenylpyrrolidin-3-yl]methyl]propanamide.

Molecular Properties

Compound Name(2S)-2-methylsulfonyl-N-[[(3S)-1-phenylpyrrolidin-3-yl]methyl]propanamide
PubChem CID94166556
Molecular FormulaC15H22N2O3S
Molecular Weight310.42 g/mol
Exact Mass310.14
IUPAC Name(2S)-2-methylsulfonyl-N-[[(3S)-1-phenylpyrrolidin-3-yl]methyl]propanamide
SMILESC[C@@H](C(=O)NC[C@@H]1CCN(c2ccccc2)C1)S(C)(=O)=O
InChIInChI=1S/C15H22N2O3S/c1-12(21(2,19)20)15(18)16-10-13-8-9-17(11-13)14-6-4-3-5-7-14/h3-7,12-13H,8-11H2,1-2H3,(H,16,18)/t12-,13-/m0/s1
InChIKeyITBSIZAWIHGDKZ-STQMWFEESA-N
XLogP1.06
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methylsulfonyl-N-[(1-phenylpyrrolidin-3-yl)methyl]propanamide
CID 51082052
1-methyl-3-[(1-phenylpyrrolidin-3-yl)methyl]urea
CID 20827758
(2S)-2-[(4-acetamidophenyl)sulfonylamino]-N-[(1-phenylpyrrolidin-3-yl)methyl]propanamide
CID 55938757
4-(methanesulfonamido)-N-[(1-phenylpyrrolidin-3-yl)methyl]benzamide
CID 47026976
2-amino-2-(4-methylphenyl)-N-[(1-phenylpyrrolidin-3-yl)methyl]acetamide;dihydrochloride
CID 120669772
N-methyl-1-[(3R)-1-phenylpyrrolidin-3-yl]methanamine
CID 42258344
N-[[1-(4-chlorophenyl)pyrrolidin-3-yl]methyl]-2-methylpropanamide
CID 47445976
ethyl N-[(1-phenylpyrrolidin-3-yl)methyl]carbamate
CID 110640322
tert-butyl N-[(2R)-3-methyl-2-[[(3R)-1-phenylpyrrolidin-3-yl]methylcarbamoyl]butyl]carbamate
CID 100734155
2-(2,5-dichlorophenyl)sulfanyl-N-[(1-phenylpyrrolidin-3-yl)methyl]propanamide
CID 55853656
1-[[(3R)-1-phenylpyrrolidin-3-yl]methyl]-3-[(3R)-1-propan-2-ylpyrrolidin-3-yl]urea
CID 124742813
2-(2-bromo-4-methylphenoxy)-N-[(1-phenylpyrrolidin-3-yl)methyl]propanamide
CID 55853527

Frequently Asked Questions

What is the IUPAC name of (2S)-2-methylsulfonyl-N-[[(3S)-1-phenylpyrrolidin-3-yl]methyl]propanamide?
The IUPAC name of (2S)-2-methylsulfonyl-N-[[(3S)-1-phenylpyrrolidin-3-yl]methyl]propanamide (CID 94166556) is (2S)-2-methylsulfonyl-N-[[(3S)-1-phenylpyrrolidin-3-yl]methyl]propanamide.
What is the SMILES notation for (2S)-2-methylsulfonyl-N-[[(3S)-1-phenylpyrrolidin-3-yl]methyl]propanamide?
The canonical SMILES for (2S)-2-methylsulfonyl-N-[[(3S)-1-phenylpyrrolidin-3-yl]methyl]propanamide is C[C@@H](C(=O)NC[C@@H]1CCN(c2ccccc2)C1)S(C)(=O)=O.
What is the InChIKey of (2S)-2-methylsulfonyl-N-[[(3S)-1-phenylpyrrolidin-3-yl]methyl]propanamide?
The InChIKey is ITBSIZAWIHGDKZ-STQMWFEESA-N. The full InChI is InChI=1S/C15H22N2O3S/c1-12(21(2,19)20)15(18)16-10-13-8-9-17(11-13)14-6-4-3-5-7-14/h3-7,12-13H,8-11H2,1-2H3,(H,16,18)/t12-,13-/m0/s1.
What are the key properties of (2S)-2-methylsulfonyl-N-[[(3S)-1-phenylpyrrolidin-3-yl]methyl]propanamide?
(2S)-2-methylsulfonyl-N-[[(3S)-1-phenylpyrrolidin-3-yl]methyl]propanamide has a molecular weight of 310.42 g/mol, XLogP of 1.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methylsulfonyl-N-[[(3S)-1-phenylpyrrolidin-3-yl]methyl]propanamide is sourced from PubChem (CID 94166556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).