[4-[2-(3,5-dimethoxyphenyl)ethyl]piperidin-1-yl]-(4-methylsulfonylphenyl)methanone

C23H29NO5S — CID 47017711

IUPAC[4-[2-(3,5-dimethoxyphenyl)ethyl]piperidin-1-yl]-(4-methylsulfonylphenyl)methanone
SMILESCOc1cc(CCC2CCN(C(=O)c3ccc(S(C)(=O)=O)cc3)CC2)cc(OC)c1
InChIInChI=1S/C23H29NO5S/c1-28-20-14-18(15-21(16-20)29-2)5-4-17-10-12-24(13-11-17)23(25)19-6-8-22(9-7-19)30(3,26)27/h6-9,14-17H,4-5,10-13H2,1-3H3
InChIKeyAWZMLGMSWWUJNF-UHFFFAOYSA-N
MW431.55 g/mol
LogP3.59
Rot. Bonds7

About [4-[2-(3,5-dimethoxyphenyl)ethyl]piperidin-1-yl]-(4-methylsulfonylphenyl)methanone

[4-[2-(3,5-dimethoxyphenyl)ethyl]piperidin-1-yl]-(4-methylsulfonylphenyl)methanone (PubChem CID 47017711) has the molecular formula C23H29NO5S and a molecular weight of 431.55 g/mol. Its IUPAC name is [4-[2-(3,5-dimethoxyphenyl)ethyl]piperidin-1-yl]-(4-methylsulfonylphenyl)methanone.

Molecular Properties

Compound Name[4-[2-(3,5-dimethoxyphenyl)ethyl]piperidin-1-yl]-(4-methylsulfonylphenyl)methanone
PubChem CID47017711
Molecular FormulaC23H29NO5S
Molecular Weight431.55 g/mol
Exact Mass431.18
IUPAC Name[4-[2-(3,5-dimethoxyphenyl)ethyl]piperidin-1-yl]-(4-methylsulfonylphenyl)methanone
SMILESCOc1cc(CCC2CCN(C(=O)c3ccc(S(C)(=O)=O)cc3)CC2)cc(OC)c1
InChIInChI=1S/C23H29NO5S/c1-28-20-14-18(15-21(16-20)29-2)5-4-17-10-12-24(13-11-17)23(25)19-6-8-22(9-7-19)30(3,26)27/h6-9,14-17H,4-5,10-13H2,1-3H3
InChIKeyAWZMLGMSWWUJNF-UHFFFAOYSA-N
XLogP3.59
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.55
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[2-(3,5-dimethoxyphenyl)ethyl]piperidin-1-yl]-(6-methylsulfanyl-3-pyridinyl)methanone
CID 86885379
N-ethyl-4-[4-[2-(4-methoxyphenyl)ethyl]piperidine-1-carbonyl]benzenesulfonamide
CID 46808163
[4-(aminomethyl)piperidin-1-yl]-(4-methylsulfonylphenyl)methanone;hydrochloride
CID 119423969
[4-[2-(3,5-dimethoxyphenyl)ethyl]piperidin-1-yl]-(6-imidazol-1-yl-3-pyridinyl)methanone
CID 39975735
N-[4-[4-[2-(3,5-dimethoxyphenyl)ethyl]piperidin-1-yl]sulfonylphenyl]acetamide
CID 24603108
[3-(bromomethyl)pyrrolidin-1-yl]-(4-methylsulfonylphenyl)methanone
CID 80667807
2-[4-[4-[2-(4-methoxyphenyl)ethyl]piperidine-1-carbonyl]phenoxy]acetamide
CID 17409629
3-[4-[2-(4-methoxyphenyl)ethyl]piperidine-1-carbonyl]-N-methyl-N-phenylbenzenesulfonamide
CID 46669783
2-amino-1-[4-[2-(3,5-dimethoxyphenyl)ethyl]piperidin-1-yl]-3-methoxypropan-1-one
CID 120984497
3,5-dimethoxy-N-[2-[1-(4-methylbenzoyl)piperidin-4-yl]ethyl]benzamide
CID 46378959
(2-chloro-5-methylsulfonylphenyl)-[4-[2-(4-ethoxyphenyl)ethyl]piperidin-1-yl]methanone
CID 55479704
2-[2-(1-benzoylpiperidin-4-yl)ethyl]-6-hydroxy-4-methoxybenzoic acid
CID 162354075

Frequently Asked Questions

What is the IUPAC name of [4-[2-(3,5-dimethoxyphenyl)ethyl]piperidin-1-yl]-(4-methylsulfonylphenyl)methanone?
The IUPAC name of [4-[2-(3,5-dimethoxyphenyl)ethyl]piperidin-1-yl]-(4-methylsulfonylphenyl)methanone (CID 47017711) is [4-[2-(3,5-dimethoxyphenyl)ethyl]piperidin-1-yl]-(4-methylsulfonylphenyl)methanone.
What is the SMILES notation for [4-[2-(3,5-dimethoxyphenyl)ethyl]piperidin-1-yl]-(4-methylsulfonylphenyl)methanone?
The canonical SMILES for [4-[2-(3,5-dimethoxyphenyl)ethyl]piperidin-1-yl]-(4-methylsulfonylphenyl)methanone is COc1cc(CCC2CCN(C(=O)c3ccc(S(C)(=O)=O)cc3)CC2)cc(OC)c1.
What is the InChIKey of [4-[2-(3,5-dimethoxyphenyl)ethyl]piperidin-1-yl]-(4-methylsulfonylphenyl)methanone?
The InChIKey is AWZMLGMSWWUJNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO5S/c1-28-20-14-18(15-21(16-20)29-2)5-4-17-10-12-24(13-11-17)23(25)19-6-8-22(9-7-19)30(3,26)27/h6-9,14-17H,4-5,10-13H2,1-3H3.
What are the key properties of [4-[2-(3,5-dimethoxyphenyl)ethyl]piperidin-1-yl]-(4-methylsulfonylphenyl)methanone?
[4-[2-(3,5-dimethoxyphenyl)ethyl]piperidin-1-yl]-(4-methylsulfonylphenyl)methanone has a molecular weight of 431.55 g/mol, XLogP of 3.59, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(3,5-dimethoxyphenyl)ethyl]piperidin-1-yl]-(4-methylsulfonylphenyl)methanone is sourced from PubChem (CID 47017711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).