2-(4-cyclopentyloxy-2-methylphenyl)-1-[4-(propan-2-ylsulfonylmethyl)piperidin-1-yl]ethanone

C23H35NO4S — CID 58144427

IUPAC2-(4-cyclopentyloxy-2-methylphenyl)-1-[4-(propan-2-ylsulfonylmethyl)piperidin-1-yl]ethanone
SMILESCc1cc(OC2CCCC2)ccc1CC(=O)N1CCC(CS(=O)(=O)C(C)C)CC1
InChIInChI=1S/C23H35NO4S/c1-17(2)29(26,27)16-19-10-12-24(13-11-19)23(25)15-20-8-9-22(14-18(20)3)28-21-6-4-5-7-21/h8-9,14,17,19,21H,4-7,10-13,15-16H2,1-3H3
InChIKeyLYYATOMVXJDBFR-UHFFFAOYSA-N
MW421.60 g/mol
LogP3.92
Rot. Bonds7

About 2-(4-cyclopentyloxy-2-methylphenyl)-1-[4-(propan-2-ylsulfonylmethyl)piperidin-1-yl]ethanone

2-(4-cyclopentyloxy-2-methylphenyl)-1-[4-(propan-2-ylsulfonylmethyl)piperidin-1-yl]ethanone (PubChem CID 58144427) has the molecular formula C23H35NO4S and a molecular weight of 421.60 g/mol. Its IUPAC name is 2-(4-cyclopentyloxy-2-methylphenyl)-1-[4-(propan-2-ylsulfonylmethyl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-cyclopentyloxy-2-methylphenyl)-1-[4-(propan-2-ylsulfonylmethyl)piperidin-1-yl]ethanone
PubChem CID58144427
Molecular FormulaC23H35NO4S
Molecular Weight421.60 g/mol
Exact Mass421.23
IUPAC Name2-(4-cyclopentyloxy-2-methylphenyl)-1-[4-(propan-2-ylsulfonylmethyl)piperidin-1-yl]ethanone
SMILESCc1cc(OC2CCCC2)ccc1CC(=O)N1CCC(CS(=O)(=O)C(C)C)CC1
InChIInChI=1S/C23H35NO4S/c1-17(2)29(26,27)16-19-10-12-24(13-11-19)23(25)15-20-8-9-22(14-18(20)3)28-21-6-4-5-7-21/h8-9,14,17,19,21H,4-7,10-13,15-16H2,1-3H3
InChIKeyLYYATOMVXJDBFR-UHFFFAOYSA-N
XLogP3.92
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.60
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(4-cyclopentyloxy-2-methylphenyl)-1-[4-(propan-2-ylsulfonylmethyl)piperidin-1-yl]ethanone with MolForge

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Related Compounds

2-(4-cyclohexyloxyphenyl)-1-[4-(propan-2-ylsulfonylmethyl)piperidin-1-yl]ethanone
CID 58145256
2-(4-propan-2-ylphenyl)-1-[4-(propan-2-ylsulfonylmethyl)piperidin-1-yl]ethanone
CID 58145380
4-[2-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-oxoethyl]-3-methyl-N-propan-2-ylbenzamide
CID 58144586
5-methyl-6-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)piperidin-1-yl]ethyl]chromen-2-one
CID 58143792
N-[4-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)piperidin-1-yl]ethyl]phenyl]cyclohexanecarboxamide
CID 58145025
1-[4-(propan-2-ylsulfonylmethyl)piperidin-1-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]ethanone
CID 58144853
2-(4-fluoro-2-methylphenyl)-1-(4-methoxypiperidin-1-yl)ethanone
CID 91772484
3-[2-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-oxoethyl]-2-methyl-N-propan-2-ylbenzamide
CID 58145054
2-[1-[2-(4-bromo-2-methylphenyl)acetyl]piperidin-4-yl]acetic acid
CID 120515553
4-(3-ethylcyclohexyl)oxy-2-methylbenzoic acid
CID 81294246
(2S)-1-[4-(3,4-dimethylphenoxy)piperidin-1-yl]-2-ethoxypropan-1-one
CID 124507229
2-(4-propan-2-ylsulfonylphenyl)-1-(4-pyridin-3-yloxypiperidin-1-yl)ethanone
CID 90566081

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyclopentyloxy-2-methylphenyl)-1-[4-(propan-2-ylsulfonylmethyl)piperidin-1-yl]ethanone?
The IUPAC name of 2-(4-cyclopentyloxy-2-methylphenyl)-1-[4-(propan-2-ylsulfonylmethyl)piperidin-1-yl]ethanone (CID 58144427) is 2-(4-cyclopentyloxy-2-methylphenyl)-1-[4-(propan-2-ylsulfonylmethyl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(4-cyclopentyloxy-2-methylphenyl)-1-[4-(propan-2-ylsulfonylmethyl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-(4-cyclopentyloxy-2-methylphenyl)-1-[4-(propan-2-ylsulfonylmethyl)piperidin-1-yl]ethanone is Cc1cc(OC2CCCC2)ccc1CC(=O)N1CCC(CS(=O)(=O)C(C)C)CC1.
What is the InChIKey of 2-(4-cyclopentyloxy-2-methylphenyl)-1-[4-(propan-2-ylsulfonylmethyl)piperidin-1-yl]ethanone?
The InChIKey is LYYATOMVXJDBFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35NO4S/c1-17(2)29(26,27)16-19-10-12-24(13-11-19)23(25)15-20-8-9-22(14-18(20)3)28-21-6-4-5-7-21/h8-9,14,17,19,21H,4-7,10-13,15-16H2,1-3H3.
What are the key properties of 2-(4-cyclopentyloxy-2-methylphenyl)-1-[4-(propan-2-ylsulfonylmethyl)piperidin-1-yl]ethanone?
2-(4-cyclopentyloxy-2-methylphenyl)-1-[4-(propan-2-ylsulfonylmethyl)piperidin-1-yl]ethanone has a molecular weight of 421.60 g/mol, XLogP of 3.92, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyclopentyloxy-2-methylphenyl)-1-[4-(propan-2-ylsulfonylmethyl)piperidin-1-yl]ethanone is sourced from PubChem (CID 58144427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).