(2-ethylpiperidin-1-yl)-[4-[(4-methylphenyl)sulfonylmethyl]phenyl]methanone

C22H27NO3S — CID 87000434

IUPAC(2-ethylpiperidin-1-yl)-[4-[(4-methylphenyl)sulfonylmethyl]phenyl]methanone
SMILESCCC1CCCCN1C(=O)c1ccc(CS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C22H27NO3S/c1-3-20-6-4-5-15-23(20)22(24)19-11-9-18(10-12-19)16-27(25,26)21-13-7-17(2)8-14-21/h7-14,20H,3-6,15-16H2,1-2H3
InChIKeyDTZLBUWSYGQQLA-UHFFFAOYSA-N
MW385.53 g/mol
LogP4.37
Rot. Bonds5

About (2-ethylpiperidin-1-yl)-[4-[(4-methylphenyl)sulfonylmethyl]phenyl]methanone

(2-ethylpiperidin-1-yl)-[4-[(4-methylphenyl)sulfonylmethyl]phenyl]methanone (PubChem CID 87000434) has the molecular formula C22H27NO3S and a molecular weight of 385.53 g/mol. Its IUPAC name is (2-ethylpiperidin-1-yl)-[4-[(4-methylphenyl)sulfonylmethyl]phenyl]methanone.

Molecular Properties

Compound Name(2-ethylpiperidin-1-yl)-[4-[(4-methylphenyl)sulfonylmethyl]phenyl]methanone
PubChem CID87000434
Molecular FormulaC22H27NO3S
Molecular Weight385.53 g/mol
Exact Mass385.17
IUPAC Name(2-ethylpiperidin-1-yl)-[4-[(4-methylphenyl)sulfonylmethyl]phenyl]methanone
SMILESCCC1CCCCN1C(=O)c1ccc(CS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C22H27NO3S/c1-3-20-6-4-5-15-23(20)22(24)19-11-9-18(10-12-19)16-27(25,26)21-13-7-17(2)8-14-21/h7-14,20H,3-6,15-16H2,1-2H3
InChIKeyDTZLBUWSYGQQLA-UHFFFAOYSA-N
XLogP4.37
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.53
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(aminomethyl)pyrrolidin-1-yl]-[4-[(4-methylphenyl)sulfonylmethyl]phenyl]methanone;hydrochloride
CID 119631125
[4-[(2S)-2-ethylpiperidine-1-carbonyl]phenyl]-[(2R)-2-ethylpiperidin-1-yl]methanone
CID 1087323
4-(2-ethylpiperidine-1-carbonyl)-N-methylbenzenesulfonamide
CID 51218665
4-(2-ethylpiperidine-1-carbonyl)-N-propan-2-ylbenzenesulfonamide
CID 51160909
[4-(aminomethyl)phenyl]-(2-ethylpyrrolidin-1-yl)methanone
CID 55029111
N-cycloheptyl-4-(2-ethylpiperidine-1-carbonyl)benzenesulfonamide
CID 109061212
1-[4-[4-(2-ethylpiperidine-1-carbonyl)benzoyl]piperazin-1-yl]ethanone
CID 109046470
2-[(4-methylphenyl)sulfonylmethyl]pyrrolidine-1-carboxylic acid
CID 175772161
4-[(4-methylphenyl)methylsulfonyl]benzoic acid
CID 24705378
[4-[(4-methylphenyl)sulfonylmethyl]phenyl]-(3-methylpiperazin-1-yl)methanone
CID 119576498
(2-ethylpiperidin-1-yl)-(4-hydrazinylphenyl)methanone
CID 62242268
(2-methylpiperidin-1-yl)-[4-(methylsulfonylmethyl)phenyl]methanone
CID 42889122

Frequently Asked Questions

What is the IUPAC name of (2-ethylpiperidin-1-yl)-[4-[(4-methylphenyl)sulfonylmethyl]phenyl]methanone?
The IUPAC name of (2-ethylpiperidin-1-yl)-[4-[(4-methylphenyl)sulfonylmethyl]phenyl]methanone (CID 87000434) is (2-ethylpiperidin-1-yl)-[4-[(4-methylphenyl)sulfonylmethyl]phenyl]methanone.
What is the SMILES notation for (2-ethylpiperidin-1-yl)-[4-[(4-methylphenyl)sulfonylmethyl]phenyl]methanone?
The canonical SMILES for (2-ethylpiperidin-1-yl)-[4-[(4-methylphenyl)sulfonylmethyl]phenyl]methanone is CCC1CCCCN1C(=O)c1ccc(CS(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of (2-ethylpiperidin-1-yl)-[4-[(4-methylphenyl)sulfonylmethyl]phenyl]methanone?
The InChIKey is DTZLBUWSYGQQLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO3S/c1-3-20-6-4-5-15-23(20)22(24)19-11-9-18(10-12-19)16-27(25,26)21-13-7-17(2)8-14-21/h7-14,20H,3-6,15-16H2,1-2H3.
What are the key properties of (2-ethylpiperidin-1-yl)-[4-[(4-methylphenyl)sulfonylmethyl]phenyl]methanone?
(2-ethylpiperidin-1-yl)-[4-[(4-methylphenyl)sulfonylmethyl]phenyl]methanone has a molecular weight of 385.53 g/mol, XLogP of 4.37, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethylpiperidin-1-yl)-[4-[(4-methylphenyl)sulfonylmethyl]phenyl]methanone is sourced from PubChem (CID 87000434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).