[(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]-(3-methylsulfonylphenyl)methanone

C17H24N2O3S — CID 95303191

IUPAC[(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]-(3-methylsulfonylphenyl)methanone
SMILESCN1CCC[C@H]1[C@@H]1CCCN1C(=O)c1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C17H24N2O3S/c1-18-10-4-8-15(18)16-9-5-11-19(16)17(20)13-6-3-7-14(12-13)23(2,21)22/h3,6-7,12,15-16H,4-5,8-11H2,1-2H3/t15-,16-/m0/s1
InChIKeySIKNHNQAMAZVNF-HOTGVXAUSA-N
MW336.46 g/mol
LogP1.79
Rot. Bonds3

About [(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]-(3-methylsulfonylphenyl)methanone

[(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]-(3-methylsulfonylphenyl)methanone (PubChem CID 95303191) has the molecular formula C17H24N2O3S and a molecular weight of 336.46 g/mol. Its IUPAC name is [(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]-(3-methylsulfonylphenyl)methanone.

Molecular Properties

Compound Name[(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]-(3-methylsulfonylphenyl)methanone
PubChem CID95303191
Molecular FormulaC17H24N2O3S
Molecular Weight336.46 g/mol
Exact Mass336.15
IUPAC Name[(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]-(3-methylsulfonylphenyl)methanone
SMILESCN1CCC[C@H]1[C@@H]1CCCN1C(=O)c1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C17H24N2O3S/c1-18-10-4-8-15(18)16-9-5-11-19(16)17(20)13-6-3-7-14(12-13)23(2,21)22/h3,6-7,12,15-16H,4-5,8-11H2,1-2H3/t15-,16-/m0/s1
InChIKeySIKNHNQAMAZVNF-HOTGVXAUSA-N
XLogP1.79
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.46
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidine-1-carbonyl]benzonitrile
CID 95303105
3-[(2R)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidine-1-carbonyl]benzonitrile
CID 129428393
[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-(3-methylsulfonylphenyl)methanone
CID 95569597
2-[3-[(2R)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidine-1-carbonyl]phenyl]acetonitrile
CID 129427986
2-[3-[(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidine-1-carbonyl]phenyl]acetonitrile
CID 95297980
(3,4-dimethylphenyl)-[1-(3-methylsulfonylbenzoyl)pyrrolidin-2-yl]methanone
CID 110619542
[(2R)-2,4-dimethylpiperazin-1-yl]-(3-methylsulfonylphenyl)methanone
CID 97094162
[3-(3-methylpyrazol-1-yl)phenyl]-[(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]methanone
CID 95292652
1-methyl-4-[2-(1-methylpyrrolidin-2-yl)pyrrolidine-1-carbonyl]pyridin-2-one
CID 167791427
[(2R)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-(3-methylsulfonylphenyl)methanone
CID 95352253
1,3-dihydro-2-benzofuran-5-yl-[(2S)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]methanone
CID 95342094
[(2R)-2-(4-methoxyphenyl)azepan-1-yl]-(3-methylsulfonylphenyl)methanone
CID 9361971

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]-(3-methylsulfonylphenyl)methanone?
The IUPAC name of [(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]-(3-methylsulfonylphenyl)methanone (CID 95303191) is [(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]-(3-methylsulfonylphenyl)methanone.
What is the SMILES notation for [(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]-(3-methylsulfonylphenyl)methanone?
The canonical SMILES for [(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]-(3-methylsulfonylphenyl)methanone is CN1CCC[C@H]1[C@@H]1CCCN1C(=O)c1cccc(S(C)(=O)=O)c1.
What is the InChIKey of [(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]-(3-methylsulfonylphenyl)methanone?
The InChIKey is SIKNHNQAMAZVNF-HOTGVXAUSA-N. The full InChI is InChI=1S/C17H24N2O3S/c1-18-10-4-8-15(18)16-9-5-11-19(16)17(20)13-6-3-7-14(12-13)23(2,21)22/h3,6-7,12,15-16H,4-5,8-11H2,1-2H3/t15-,16-/m0/s1.
What are the key properties of [(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]-(3-methylsulfonylphenyl)methanone?
[(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]-(3-methylsulfonylphenyl)methanone has a molecular weight of 336.46 g/mol, XLogP of 1.79, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]-(3-methylsulfonylphenyl)methanone is sourced from PubChem (CID 95303191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).