(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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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).