1-[4-[3-[methyl(2-phenylethyl)amino]piperidin-1-yl]sulfonylphenyl]ethanone

C22H28N2O3S — CID 23723372

IUPAC1-[4-[3-[methyl(2-phenylethyl)amino]piperidin-1-yl]sulfonylphenyl]ethanone
SMILESCC(=O)c1ccc(S(=O)(=O)N2CCCC(N(C)CCc3ccccc3)C2)cc1
InChIInChI=1S/C22H28N2O3S/c1-18(25)20-10-12-22(13-11-20)28(26,27)24-15-6-9-21(17-24)23(2)16-14-19-7-4-3-5-8-19/h3-5,7-8,10-13,21H,6,9,14-17H2,1-2H3
InChIKeyDBMVNIWGBFDOIP-UHFFFAOYSA-N
MW400.54 g/mol
LogP3.22
Rot. Bonds7

About 1-[4-[3-[methyl(2-phenylethyl)amino]piperidin-1-yl]sulfonylphenyl]ethanone

1-[4-[3-[methyl(2-phenylethyl)amino]piperidin-1-yl]sulfonylphenyl]ethanone (PubChem CID 23723372) has the molecular formula C22H28N2O3S and a molecular weight of 400.54 g/mol. Its IUPAC name is 1-[4-[3-[methyl(2-phenylethyl)amino]piperidin-1-yl]sulfonylphenyl]ethanone.

Molecular Properties

Compound Name1-[4-[3-[methyl(2-phenylethyl)amino]piperidin-1-yl]sulfonylphenyl]ethanone
PubChem CID23723372
Molecular FormulaC22H28N2O3S
Molecular Weight400.54 g/mol
Exact Mass400.18
IUPAC Name1-[4-[3-[methyl(2-phenylethyl)amino]piperidin-1-yl]sulfonylphenyl]ethanone
SMILESCC(=O)c1ccc(S(=O)(=O)N2CCCC(N(C)CCc3ccccc3)C2)cc1
InChIInChI=1S/C22H28N2O3S/c1-18(25)20-10-12-22(13-11-20)28(26,27)24-15-6-9-21(17-24)23(2)16-14-19-7-4-3-5-8-19/h3-5,7-8,10-13,21H,6,9,14-17H2,1-2H3
InChIKeyDBMVNIWGBFDOIP-UHFFFAOYSA-N
XLogP3.22
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.54
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ST009212
CID 567241
4-[4-[(4-Fluorophenyl)methyl]piperazin-1-yl]carbonylbenzenesulfonamide
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CID 707395
1-[4-(Piperazine-1-sulfonyl)phenyl]ethan-1-one hydrochloride
CID 16245021
4-[(3~{S})-4-ethanoyl-3-(phenylmethyl)piperazin-1-yl]carbonylbenzenesulfonamide
CID 134158397
4-[(3~{R})-3-(phenylmethyl)piperazin-1-yl]carbonylbenzenesulfonamide
CID 134817795
4-[(2~{R})-2-(phenylmethyl)piperazin-1-yl]carbonylbenzenesulfonamide
CID 145952794
4-[(3~{S})-4-methyl-3-(phenylmethyl)piperazin-1-yl]carbonylbenzenesulfonamide
CID 145959374
4-[4-(Phenylcarbonyl)piperazin-1-yl]carbonylbenzenesulfonamide
CID 146048142
4-[4-(3-Fluorobenzoyl)piperazine-1-carbonyl]benzenesulfonamide
CID 36275608
4-(2-Methylpiperidine-1-carbonyl)benzenesulfonamide
CID 43235186
4-(4-Acetyl-4-phenylpiperidine-1-carbonyl)benzenesulfonamide
CID 155568445

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[methyl(2-phenylethyl)amino]piperidin-1-yl]sulfonylphenyl]ethanone?
The IUPAC name of 1-[4-[3-[methyl(2-phenylethyl)amino]piperidin-1-yl]sulfonylphenyl]ethanone (CID 23723372) is 1-[4-[3-[methyl(2-phenylethyl)amino]piperidin-1-yl]sulfonylphenyl]ethanone.
What is the SMILES notation for 1-[4-[3-[methyl(2-phenylethyl)amino]piperidin-1-yl]sulfonylphenyl]ethanone?
The canonical SMILES for 1-[4-[3-[methyl(2-phenylethyl)amino]piperidin-1-yl]sulfonylphenyl]ethanone is CC(=O)c1ccc(S(=O)(=O)N2CCCC(N(C)CCc3ccccc3)C2)cc1.
What is the InChIKey of 1-[4-[3-[methyl(2-phenylethyl)amino]piperidin-1-yl]sulfonylphenyl]ethanone?
The InChIKey is DBMVNIWGBFDOIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O3S/c1-18(25)20-10-12-22(13-11-20)28(26,27)24-15-6-9-21(17-24)23(2)16-14-19-7-4-3-5-8-19/h3-5,7-8,10-13,21H,6,9,14-17H2,1-2H3.
What are the key properties of 1-[4-[3-[methyl(2-phenylethyl)amino]piperidin-1-yl]sulfonylphenyl]ethanone?
1-[4-[3-[methyl(2-phenylethyl)amino]piperidin-1-yl]sulfonylphenyl]ethanone has a molecular weight of 400.54 g/mol, XLogP of 3.22, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[methyl(2-phenylethyl)amino]piperidin-1-yl]sulfonylphenyl]ethanone is sourced from PubChem (CID 23723372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).