N-[2-[(3R)-3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]-2-oxoethyl]methanesulfonamide

C15H22N2O4S — CID 97142329

IUPACN-[2-[(3R)-3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]-2-oxoethyl]methanesulfonamide
SMILESCS(=O)(=O)NCC(=O)N1CC[C@@H](Cc2ccc(CO)cc2)C1
InChIInChI=1S/C15H22N2O4S/c1-22(20,21)16-9-15(19)17-7-6-14(10-17)8-12-2-4-13(11-18)5-3-12/h2-5,14,16,18H,6-11H2,1H3/t14-/m0/s1
InChIKeyFSYGICNHFXQIFY-AWEZNQCLSA-N
MW326.42 g/mol
LogP0.12
Rot. Bonds6

About N-[2-[(3R)-3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]-2-oxoethyl]methanesulfonamide

N-[2-[(3R)-3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]-2-oxoethyl]methanesulfonamide (PubChem CID 97142329) has the molecular formula C15H22N2O4S and a molecular weight of 326.42 g/mol. Its IUPAC name is N-[2-[(3R)-3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]-2-oxoethyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[(3R)-3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]-2-oxoethyl]methanesulfonamide
PubChem CID97142329
Molecular FormulaC15H22N2O4S
Molecular Weight326.42 g/mol
Exact Mass326.13
IUPAC NameN-[2-[(3R)-3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]-2-oxoethyl]methanesulfonamide
SMILESCS(=O)(=O)NCC(=O)N1CC[C@@H](Cc2ccc(CO)cc2)C1
InChIInChI=1S/C15H22N2O4S/c1-22(20,21)16-9-15(19)17-7-6-14(10-17)8-12-2-4-13(11-18)5-3-12/h2-5,14,16,18H,6-11H2,1H3/t14-/m0/s1
InChIKeyFSYGICNHFXQIFY-AWEZNQCLSA-N
XLogP0.12
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 50.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(azepan-1-yl)-1-[(3R)-3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]ethanone
CID 97132995
cyclobutyl-[(3S)-3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]methanone
CID 97133116
2-(3,4-dimethoxyphenyl)-1-[3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]ethanone
CID 72891430
N-[2-oxo-2-[3-(pyridin-2-ylmethyl)piperidin-1-yl]ethyl]methanesulfonamide
CID 110271111
N-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]ethanesulfonamide
CID 112995482
3-(1,3-dihydroisoindol-2-yl)-1-[3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]propan-1-one
CID 70717709
N-[2-[(3S)-3-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]-2-oxoethyl]methanesulfonamide
CID 95558206
[4-[[1-(2-methylsulfonylethyl)pyrrolidin-3-yl]methyl]phenyl]methanol
CID 86283431
2-(5-acetylthiophen-3-yl)-1-[3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]ethanone
CID 72896877
4-[3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidine-1-carbonyl]-N,N-dimethylpiperidine-1-carboxamide
CID 70718118
N-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]propane-1-sulfonamide
CID 112995483
3-benzylsulfanyl-1-[(3S)-3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]propan-1-one
CID 97201109

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3R)-3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]-2-oxoethyl]methanesulfonamide?
The IUPAC name of N-[2-[(3R)-3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]-2-oxoethyl]methanesulfonamide (CID 97142329) is N-[2-[(3R)-3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]-2-oxoethyl]methanesulfonamide.
What is the SMILES notation for N-[2-[(3R)-3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]-2-oxoethyl]methanesulfonamide?
The canonical SMILES for N-[2-[(3R)-3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]-2-oxoethyl]methanesulfonamide is CS(=O)(=O)NCC(=O)N1CC[C@@H](Cc2ccc(CO)cc2)C1.
What is the InChIKey of N-[2-[(3R)-3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]-2-oxoethyl]methanesulfonamide?
The InChIKey is FSYGICNHFXQIFY-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H22N2O4S/c1-22(20,21)16-9-15(19)17-7-6-14(10-17)8-12-2-4-13(11-18)5-3-12/h2-5,14,16,18H,6-11H2,1H3/t14-/m0/s1.
What are the key properties of N-[2-[(3R)-3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]-2-oxoethyl]methanesulfonamide?
N-[2-[(3R)-3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]-2-oxoethyl]methanesulfonamide has a molecular weight of 326.42 g/mol, XLogP of 0.12, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3R)-3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]-2-oxoethyl]methanesulfonamide is sourced from PubChem (CID 97142329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).