(2-chloro-5-methylsulfonylphenyl)-[4-[2-(4-ethoxyphenyl)ethyl]piperidin-1-yl]methanone

C23H28ClNO4S — CID 55479704

IUPAC(2-chloro-5-methylsulfonylphenyl)-[4-[2-(4-ethoxyphenyl)ethyl]piperidin-1-yl]methanone
SMILESCCOc1ccc(CCC2CCN(C(=O)c3cc(S(C)(=O)=O)ccc3Cl)CC2)cc1
InChIInChI=1S/C23H28ClNO4S/c1-3-29-19-8-6-17(7-9-19)4-5-18-12-14-25(15-13-18)23(26)21-16-20(30(2,27)28)10-11-22(21)24/h6-11,16,18H,3-5,12-15H2,1-2H3
InChIKeySCRDQIWMYWVUNP-UHFFFAOYSA-N
MW450.00 g/mol
LogP4.63
Rot. Bonds7

About (2-chloro-5-methylsulfonylphenyl)-[4-[2-(4-ethoxyphenyl)ethyl]piperidin-1-yl]methanone

(2-chloro-5-methylsulfonylphenyl)-[4-[2-(4-ethoxyphenyl)ethyl]piperidin-1-yl]methanone (PubChem CID 55479704) has the molecular formula C23H28ClNO4S and a molecular weight of 450.00 g/mol. Its IUPAC name is (2-chloro-5-methylsulfonylphenyl)-[4-[2-(4-ethoxyphenyl)ethyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(2-chloro-5-methylsulfonylphenyl)-[4-[2-(4-ethoxyphenyl)ethyl]piperidin-1-yl]methanone
PubChem CID55479704
Molecular FormulaC23H28ClNO4S
Molecular Weight450.00 g/mol
Exact Mass449.14
IUPAC Name(2-chloro-5-methylsulfonylphenyl)-[4-[2-(4-ethoxyphenyl)ethyl]piperidin-1-yl]methanone
SMILESCCOc1ccc(CCC2CCN(C(=O)c3cc(S(C)(=O)=O)ccc3Cl)CC2)cc1
InChIInChI=1S/C23H28ClNO4S/c1-3-29-19-8-6-17(7-9-19)4-5-18-12-14-25(15-13-18)23(26)21-16-20(30(2,27)28)10-11-22(21)24/h6-11,16,18H,3-5,12-15H2,1-2H3
InChIKeySCRDQIWMYWVUNP-UHFFFAOYSA-N
XLogP4.63
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.00
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2-chloro-5-methylsulfonylphenyl)-[4-[2-(4-ethoxyphenyl)ethyl]piperidin-1-yl]methanone with MolForge

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Related Compounds

[4-[2-(4-ethoxyphenyl)ethyl]piperidin-1-yl]-(4-morpholin-4-ylsulfonylphenyl)methanone
CID 24575278
[4-[2-(4-ethoxyphenyl)ethyl]piperidin-1-yl]-(2-nitrophenyl)methanone
CID 24575263
3-amino-1-[4-[2-(4-ethoxyphenyl)ethyl]piperidin-1-yl]propan-1-one
CID 119275974
(2-chloro-5-methylsulfonylphenyl)-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone
CID 9415357
2-[4-[2-(4-ethoxyphenyl)ethyl]piperidin-1-yl]-1-(4-methylsulfonylpiperazin-1-yl)ethanone
CID 55476136
(5-cyclopropyl-1H-pyrazol-3-yl)-[4-[2-(4-ethoxyphenyl)ethyl]piperidin-1-yl]methanone
CID 46576805
5-[4-[2-(4-ethoxyphenyl)ethyl]piperidine-1-carbonyl]-2-methylisoindole-1,3-dione
CID 24586303
5-[4-[2-(4-ethoxyphenyl)ethyl]piperidine-1-carbonyl]-N,N,6-trimethylpyridine-2-carboxamide
CID 86890205
2-chloro-N-[(2S)-1-[4-[2-(4-ethoxyphenyl)ethyl]piperidin-1-yl]-1-oxopropan-2-yl]benzamide
CID 24575260
[4-[2-(3,5-dimethoxyphenyl)ethyl]piperidin-1-yl]-(4-methylsulfonylphenyl)methanone
CID 47017711
1,3-benzothiazol-6-yl-[4-[2-(4-ethoxyphenyl)ethyl]piperidin-1-yl]methanone
CID 24575268
[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]-[4-[2-(4-ethoxyphenyl)ethyl]piperidin-1-yl]methanone
CID 24575303

Frequently Asked Questions

What is the IUPAC name of (2-chloro-5-methylsulfonylphenyl)-[4-[2-(4-ethoxyphenyl)ethyl]piperidin-1-yl]methanone?
The IUPAC name of (2-chloro-5-methylsulfonylphenyl)-[4-[2-(4-ethoxyphenyl)ethyl]piperidin-1-yl]methanone (CID 55479704) is (2-chloro-5-methylsulfonylphenyl)-[4-[2-(4-ethoxyphenyl)ethyl]piperidin-1-yl]methanone.
What is the SMILES notation for (2-chloro-5-methylsulfonylphenyl)-[4-[2-(4-ethoxyphenyl)ethyl]piperidin-1-yl]methanone?
The canonical SMILES for (2-chloro-5-methylsulfonylphenyl)-[4-[2-(4-ethoxyphenyl)ethyl]piperidin-1-yl]methanone is CCOc1ccc(CCC2CCN(C(=O)c3cc(S(C)(=O)=O)ccc3Cl)CC2)cc1.
What is the InChIKey of (2-chloro-5-methylsulfonylphenyl)-[4-[2-(4-ethoxyphenyl)ethyl]piperidin-1-yl]methanone?
The InChIKey is SCRDQIWMYWVUNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClNO4S/c1-3-29-19-8-6-17(7-9-19)4-5-18-12-14-25(15-13-18)23(26)21-16-20(30(2,27)28)10-11-22(21)24/h6-11,16,18H,3-5,12-15H2,1-2H3.
What are the key properties of (2-chloro-5-methylsulfonylphenyl)-[4-[2-(4-ethoxyphenyl)ethyl]piperidin-1-yl]methanone?
(2-chloro-5-methylsulfonylphenyl)-[4-[2-(4-ethoxyphenyl)ethyl]piperidin-1-yl]methanone has a molecular weight of 450.00 g/mol, XLogP of 4.63, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-5-methylsulfonylphenyl)-[4-[2-(4-ethoxyphenyl)ethyl]piperidin-1-yl]methanone is sourced from PubChem (CID 55479704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).