(3,4-dimethylphenyl)-[1-(3-methylsulfonylbenzoyl)pyrrolidin-2-yl]methanone

C21H23NO4S — CID 110619542

IUPAC(3,4-dimethylphenyl)-[1-(3-methylsulfonylbenzoyl)pyrrolidin-2-yl]methanone
SMILESCc1ccc(C(=O)C2CCCN2C(=O)c2cccc(S(C)(=O)=O)c2)cc1C
InChIInChI=1S/C21H23NO4S/c1-14-9-10-16(12-15(14)2)20(23)19-8-5-11-22(19)21(24)17-6-4-7-18(13-17)27(3,25)26/h4,6-7,9-10,12-13,19H,5,8,11H2,1-3H3
InChIKeyYMODOUHCLRCUIS-UHFFFAOYSA-N
MW385.49 g/mol
LogP3.19
Rot. Bonds4

About (3,4-dimethylphenyl)-[1-(3-methylsulfonylbenzoyl)pyrrolidin-2-yl]methanone

(3,4-dimethylphenyl)-[1-(3-methylsulfonylbenzoyl)pyrrolidin-2-yl]methanone (PubChem CID 110619542) has the molecular formula C21H23NO4S and a molecular weight of 385.49 g/mol. Its IUPAC name is (3,4-dimethylphenyl)-[1-(3-methylsulfonylbenzoyl)pyrrolidin-2-yl]methanone.

Molecular Properties

Compound Name(3,4-dimethylphenyl)-[1-(3-methylsulfonylbenzoyl)pyrrolidin-2-yl]methanone
PubChem CID110619542
Molecular FormulaC21H23NO4S
Molecular Weight385.49 g/mol
Exact Mass385.13
IUPAC Name(3,4-dimethylphenyl)-[1-(3-methylsulfonylbenzoyl)pyrrolidin-2-yl]methanone
SMILESCc1ccc(C(=O)C2CCCN2C(=O)c2cccc(S(C)(=O)=O)c2)cc1C
InChIInChI=1S/C21H23NO4S/c1-14-9-10-16(12-15(14)2)20(23)19-8-5-11-22(19)21(24)17-6-4-7-18(13-17)27(3,25)26/h4,6-7,9-10,12-13,19H,5,8,11H2,1-3H3
InChIKeyYMODOUHCLRCUIS-UHFFFAOYSA-N
XLogP3.19
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]-(3-methylsulfonylphenyl)methanone
CID 95303191
[1-(3-methylbenzoyl)pyrrolidin-2-yl]-phenylmethanone
CID 110357636
[1-(4-methylbenzoyl)pyrrolidin-2-yl]-phenylmethanone
CID 110357637
[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-(3-methylsulfonylphenyl)methanone
CID 95569597
[(2R)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-(3-methylsulfonylphenyl)methanone
CID 95352253
methyl 4-[2-(3,4-dimethylbenzoyl)pyrrolidin-1-yl]-4-oxobutanoate
CID 110661731
[1-(3-bromobenzoyl)pyrrolidin-2-yl]-phenylmethanone
CID 110357642
(2S)-1-[3-[(3,4-dimethylphenyl)sulfonylamino]benzoyl]-N-propylpyrrolidine-2-carboxamide
CID 92728389
(1-benzylsulfonylpyrrolidin-2-yl)-(3,4-dimethylphenyl)methanone
CID 110601798
N-butan-2-yl-2-(3,4-dimethylbenzoyl)pyrrolidine-1-carboxamide
CID 110607668
2-(3,4-dimethylbenzoyl)-N-(2-methylpropyl)pyrrolidine-1-carboxamide
CID 110607667
4-(3-methylsulfonylbenzoyl)thiomorpholine-3-carboxamide
CID 175925267

Frequently Asked Questions

What is the IUPAC name of (3,4-dimethylphenyl)-[1-(3-methylsulfonylbenzoyl)pyrrolidin-2-yl]methanone?
The IUPAC name of (3,4-dimethylphenyl)-[1-(3-methylsulfonylbenzoyl)pyrrolidin-2-yl]methanone (CID 110619542) is (3,4-dimethylphenyl)-[1-(3-methylsulfonylbenzoyl)pyrrolidin-2-yl]methanone.
What is the SMILES notation for (3,4-dimethylphenyl)-[1-(3-methylsulfonylbenzoyl)pyrrolidin-2-yl]methanone?
The canonical SMILES for (3,4-dimethylphenyl)-[1-(3-methylsulfonylbenzoyl)pyrrolidin-2-yl]methanone is Cc1ccc(C(=O)C2CCCN2C(=O)c2cccc(S(C)(=O)=O)c2)cc1C.
What is the InChIKey of (3,4-dimethylphenyl)-[1-(3-methylsulfonylbenzoyl)pyrrolidin-2-yl]methanone?
The InChIKey is YMODOUHCLRCUIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO4S/c1-14-9-10-16(12-15(14)2)20(23)19-8-5-11-22(19)21(24)17-6-4-7-18(13-17)27(3,25)26/h4,6-7,9-10,12-13,19H,5,8,11H2,1-3H3.
What are the key properties of (3,4-dimethylphenyl)-[1-(3-methylsulfonylbenzoyl)pyrrolidin-2-yl]methanone?
(3,4-dimethylphenyl)-[1-(3-methylsulfonylbenzoyl)pyrrolidin-2-yl]methanone has a molecular weight of 385.49 g/mol, XLogP of 3.19, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethylphenyl)-[1-(3-methylsulfonylbenzoyl)pyrrolidin-2-yl]methanone is sourced from PubChem (CID 110619542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).