(2,3-dimethyl-5-methylsulfonylphenyl)-(4-pyrrolidin-3-ylpiperidin-1-yl)methanone

C19H28N2O3S — CID 167920755

IUPAC(2,3-dimethyl-5-methylsulfonylphenyl)-(4-pyrrolidin-3-ylpiperidin-1-yl)methanone
SMILESCc1cc(S(C)(=O)=O)cc(C(=O)N2CCC(C3CCNC3)CC2)c1C
InChIInChI=1S/C19H28N2O3S/c1-13-10-17(25(3,23)24)11-18(14(13)2)19(22)21-8-5-15(6-9-21)16-4-7-20-12-16/h10-11,15-16,20H,4-9,12H2,1-3H3
InChIKeyQWTAQNMEJILJCC-UHFFFAOYSA-N
MW364.51 g/mol
LogP2.17
Rot. Bonds3

About (2,3-dimethyl-5-methylsulfonylphenyl)-(4-pyrrolidin-3-ylpiperidin-1-yl)methanone

(2,3-dimethyl-5-methylsulfonylphenyl)-(4-pyrrolidin-3-ylpiperidin-1-yl)methanone (PubChem CID 167920755) has the molecular formula C19H28N2O3S and a molecular weight of 364.51 g/mol. Its IUPAC name is (2,3-dimethyl-5-methylsulfonylphenyl)-(4-pyrrolidin-3-ylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name(2,3-dimethyl-5-methylsulfonylphenyl)-(4-pyrrolidin-3-ylpiperidin-1-yl)methanone
PubChem CID167920755
Molecular FormulaC19H28N2O3S
Molecular Weight364.51 g/mol
Exact Mass364.18
IUPAC Name(2,3-dimethyl-5-methylsulfonylphenyl)-(4-pyrrolidin-3-ylpiperidin-1-yl)methanone
SMILESCc1cc(S(C)(=O)=O)cc(C(=O)N2CCC(C3CCNC3)CC2)c1C
InChIInChI=1S/C19H28N2O3S/c1-13-10-17(25(3,23)24)11-18(14(13)2)19(22)21-8-5-15(6-9-21)16-4-7-20-12-16/h10-11,15-16,20H,4-9,12H2,1-3H3
InChIKeyQWTAQNMEJILJCC-UHFFFAOYSA-N
XLogP2.17
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.51
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2,3-dimethyl-5-methylsulfonylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 120997159
3-(3,5-dimethylazepane-1-carbonyl)-4,5-dimethylbenzenesulfonamide
CID 102560580
(2,3-dimethyl-5-methylsulfonylphenyl)-[3-fluoro-3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 126812532
(3-hydroxypyrrolidin-1-yl)-(2-methyl-5-methylsulfonylphenyl)methanone
CID 62918281
(4-hydroxy-3-methylpiperidin-1-yl)-(2-methyl-5-methylsulfonylphenyl)methanone
CID 114679861
(2-methyl-5-methylsulfonylphenyl)-[(3R)-3-methylpiperazin-1-yl]methanone
CID 124591259
1-(3,5-difluorophenyl)sulfonyl-4-pyrrolidin-3-ylpiperidine;hydrochloride
CID 146064617
(2,5-dimethylfuran-3-yl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone
CID 63259463
(2-bromo-5-methylsulfonylphenyl)-(1,4-diazepan-1-yl)methanone
CID 122147503
2,3-dimethyl-5-(pyrrolidine-3-carbonylamino)benzoic acid
CID 55142915
[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(2-methyl-5-piperidin-1-ylsulfonylphenyl)methanone
CID 9296320
N-cyclohexyl-4-(2-methyl-5-methylsulfonylbenzoyl)piperazine-1-carboxamide
CID 55558241

Frequently Asked Questions

What is the IUPAC name of (2,3-dimethyl-5-methylsulfonylphenyl)-(4-pyrrolidin-3-ylpiperidin-1-yl)methanone?
The IUPAC name of (2,3-dimethyl-5-methylsulfonylphenyl)-(4-pyrrolidin-3-ylpiperidin-1-yl)methanone (CID 167920755) is (2,3-dimethyl-5-methylsulfonylphenyl)-(4-pyrrolidin-3-ylpiperidin-1-yl)methanone.
What is the SMILES notation for (2,3-dimethyl-5-methylsulfonylphenyl)-(4-pyrrolidin-3-ylpiperidin-1-yl)methanone?
The canonical SMILES for (2,3-dimethyl-5-methylsulfonylphenyl)-(4-pyrrolidin-3-ylpiperidin-1-yl)methanone is Cc1cc(S(C)(=O)=O)cc(C(=O)N2CCC(C3CCNC3)CC2)c1C.
What is the InChIKey of (2,3-dimethyl-5-methylsulfonylphenyl)-(4-pyrrolidin-3-ylpiperidin-1-yl)methanone?
The InChIKey is QWTAQNMEJILJCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O3S/c1-13-10-17(25(3,23)24)11-18(14(13)2)19(22)21-8-5-15(6-9-21)16-4-7-20-12-16/h10-11,15-16,20H,4-9,12H2,1-3H3.
What are the key properties of (2,3-dimethyl-5-methylsulfonylphenyl)-(4-pyrrolidin-3-ylpiperidin-1-yl)methanone?
(2,3-dimethyl-5-methylsulfonylphenyl)-(4-pyrrolidin-3-ylpiperidin-1-yl)methanone has a molecular weight of 364.51 g/mol, XLogP of 2.17, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dimethyl-5-methylsulfonylphenyl)-(4-pyrrolidin-3-ylpiperidin-1-yl)methanone is sourced from PubChem (CID 167920755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).