2-(azepin-1-yl)-1-[(4R)-1-methylsulfonyl-4-propylpyrrolidin-3-yl]ethanone

C16H24N2O3S — CID 57258498

IUPAC2-(azepin-1-yl)-1-[(4R)-1-methylsulfonyl-4-propylpyrrolidin-3-yl]ethanone
SMILESCCC[C@H]1CN(S(C)(=O)=O)CC1C(=O)CN1C=CC=CC=C1
InChIInChI=1S/C16H24N2O3S/c1-3-8-14-11-18(22(2,20)21)12-15(14)16(19)13-17-9-6-4-5-7-10-17/h4-7,9-10,14-15H,3,8,11-13H2,1-2H3/t14-,15?/m0/s1
InChIKeyBQRRXCVOLFTWHA-MLCCFXAWSA-N
MW324.45 g/mol
LogP1.76
Rot. Bonds6

About 2-(azepin-1-yl)-1-[(4R)-1-methylsulfonyl-4-propylpyrrolidin-3-yl]ethanone

2-(azepin-1-yl)-1-[(4R)-1-methylsulfonyl-4-propylpyrrolidin-3-yl]ethanone (PubChem CID 57258498) has the molecular formula C16H24N2O3S and a molecular weight of 324.45 g/mol. Its IUPAC name is 2-(azepin-1-yl)-1-[(4R)-1-methylsulfonyl-4-propylpyrrolidin-3-yl]ethanone.

Molecular Properties

Compound Name2-(azepin-1-yl)-1-[(4R)-1-methylsulfonyl-4-propylpyrrolidin-3-yl]ethanone
PubChem CID57258498
Molecular FormulaC16H24N2O3S
Molecular Weight324.45 g/mol
Exact Mass324.15
IUPAC Name2-(azepin-1-yl)-1-[(4R)-1-methylsulfonyl-4-propylpyrrolidin-3-yl]ethanone
SMILESCCC[C@H]1CN(S(C)(=O)=O)CC1C(=O)CN1C=CC=CC=C1
InChIInChI=1S/C16H24N2O3S/c1-3-8-14-11-18(22(2,20)21)12-15(14)16(19)13-17-9-6-4-5-7-10-17/h4-7,9-10,14-15H,3,8,11-13H2,1-2H3/t14-,15?/m0/s1
InChIKeyBQRRXCVOLFTWHA-MLCCFXAWSA-N
XLogP1.76
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.45
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(4R)-1-methylsulfonyl-4-propylpyrrolidin-3-yl]prop-2-en-1-one
CID 57148347
1-[(4R)-1-methylsulfonyl-4-propylpyrrolidin-3-yl]-4-pyrrolidin-1-ylbutan-1-one
CID 57228211
1-[(4R)-1-methylsulfonyl-4-propylpyrrolidin-3-yl]-10-morpholin-4-yldecan-1-one
CID 57254645
[(4R)-1-methylsulfonyl-4-propylpyrrolidin-3-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 57186970
3-piperidin-1-yl-1-[(4R)-4-propyl-1-(2,2,2-trifluoroethylsulfonyl)pyrrolidin-3-yl]propan-1-one
CID 57224629
(4R)-3-[4-(bromomethyl)phenyl]sulfonyl-1-methylsulfonyl-4-propylpyrrolidine
CID 57299458
(3R)-1-methylsulfonyl-3-propyl-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine
CID 57230110
5-[(3S,4S)-3-carboxy-4-propylpyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylic acid
CID 70741309
2-(3-methyl-1,2-oxazol-5-yl)-N-[(3R,4S)-1-methylsulfonyl-4-propylpyrrolidin-3-yl]acetamide
CID 72939147
1,6-dimethyl-N-[(3R,4S)-1-methylsulfonyl-4-propylpyrrolidin-3-yl]-2-oxopyridine-3-carboxamide
CID 72862071
1-methyl-N-[(3R,4S)-1-methylsulfonyl-4-propylpyrrolidin-3-yl]-2-oxopyridine-4-carboxamide
CID 72927676
3-piperidin-1-yl-1-[(4R)-4-propyl-1-pyridin-3-ylsulfonylpyrrolidin-3-yl]propan-1-one
CID 57090730

Frequently Asked Questions

What is the IUPAC name of 2-(azepin-1-yl)-1-[(4R)-1-methylsulfonyl-4-propylpyrrolidin-3-yl]ethanone?
The IUPAC name of 2-(azepin-1-yl)-1-[(4R)-1-methylsulfonyl-4-propylpyrrolidin-3-yl]ethanone (CID 57258498) is 2-(azepin-1-yl)-1-[(4R)-1-methylsulfonyl-4-propylpyrrolidin-3-yl]ethanone.
What is the SMILES notation for 2-(azepin-1-yl)-1-[(4R)-1-methylsulfonyl-4-propylpyrrolidin-3-yl]ethanone?
The canonical SMILES for 2-(azepin-1-yl)-1-[(4R)-1-methylsulfonyl-4-propylpyrrolidin-3-yl]ethanone is CCC[C@H]1CN(S(C)(=O)=O)CC1C(=O)CN1C=CC=CC=C1.
What is the InChIKey of 2-(azepin-1-yl)-1-[(4R)-1-methylsulfonyl-4-propylpyrrolidin-3-yl]ethanone?
The InChIKey is BQRRXCVOLFTWHA-MLCCFXAWSA-N. The full InChI is InChI=1S/C16H24N2O3S/c1-3-8-14-11-18(22(2,20)21)12-15(14)16(19)13-17-9-6-4-5-7-10-17/h4-7,9-10,14-15H,3,8,11-13H2,1-2H3/t14-,15?/m0/s1.
What are the key properties of 2-(azepin-1-yl)-1-[(4R)-1-methylsulfonyl-4-propylpyrrolidin-3-yl]ethanone?
2-(azepin-1-yl)-1-[(4R)-1-methylsulfonyl-4-propylpyrrolidin-3-yl]ethanone has a molecular weight of 324.45 g/mol, XLogP of 1.76, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepin-1-yl)-1-[(4R)-1-methylsulfonyl-4-propylpyrrolidin-3-yl]ethanone is sourced from PubChem (CID 57258498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).