N-benzyl-3-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]propanamide

C22H28N2O3S — CID 91903725

IUPACN-benzyl-3-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]propanamide
SMILESCc1ccc(S(=O)(=O)N2CCCC(CCC(=O)NCc3ccccc3)C2)cc1
InChIInChI=1S/C22H28N2O3S/c1-18-9-12-21(13-10-18)28(26,27)24-15-5-8-20(17-24)11-14-22(25)23-16-19-6-3-2-4-7-19/h2-4,6-7,9-10,12-13,20H,5,8,11,14-17H2,1H3,(H,23,25)
InChIKeyOYLYQBGKXYFPPP-UHFFFAOYSA-N
MW400.54 g/mol
LogP3.49
Rot. Bonds7

About N-benzyl-3-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]propanamide

N-benzyl-3-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]propanamide (PubChem CID 91903725) has the molecular formula C22H28N2O3S and a molecular weight of 400.54 g/mol. Its IUPAC name is N-benzyl-3-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]propanamide.

Molecular Properties

Compound NameN-benzyl-3-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]propanamide
PubChem CID91903725
Molecular FormulaC22H28N2O3S
Molecular Weight400.54 g/mol
Exact Mass400.18
IUPAC NameN-benzyl-3-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]propanamide
SMILESCc1ccc(S(=O)(=O)N2CCCC(CCC(=O)NCc3ccccc3)C2)cc1
InChIInChI=1S/C22H28N2O3S/c1-18-9-12-21(13-10-18)28(26,27)24-15-5-8-20(17-24)11-14-22(25)23-16-19-6-3-2-4-7-19/h2-4,6-7,9-10,12-13,20H,5,8,11,14-17H2,1H3,(H,23,25)
InChIKeyOYLYQBGKXYFPPP-UHFFFAOYSA-N
XLogP3.49
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.54
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-1-(benzenesulfonyl)-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide
CID 1081586
2-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]ethanol
CID 55064427
2-[1-(benzenesulfonyl)pyrrolidin-3-yl]-N-benzylacetamide
CID 91907615
(3R)-N-[3-(benzylamino)-3-oxopropyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 41062304
[(3R)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]methanol
CID 40544720
[1-(4-methylphenyl)sulfonylpiperidin-3-yl]methanol
CID 3318640
N-[[1-(4-methylphenyl)sulfonylpiperidin-3-yl]methyl]propan-1-amine
CID 63879807
(3R)-3-[3-(benzylamino)-3-oxopropyl]-N-phenylpiperidine-1-carboxamide
CID 95094068
1-(4-bromophenyl)sulfonyl-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide
CID 2978458
(3S)-1-(4-bromophenyl)sulfonyl-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide
CID 2234236
(3R)-1-(4-methylphenyl)sulfonyl-N-naphthalen-1-ylpiperidine-3-carboxamide
CID 1078452
3-[1-(benzenesulfonyl)piperidin-3-yl]-N-(1,1-dioxothiolan-3-yl)propanamide
CID 91903755

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]propanamide?
The IUPAC name of N-benzyl-3-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]propanamide (CID 91903725) is N-benzyl-3-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]propanamide.
What is the SMILES notation for N-benzyl-3-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]propanamide?
The canonical SMILES for N-benzyl-3-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]propanamide is Cc1ccc(S(=O)(=O)N2CCCC(CCC(=O)NCc3ccccc3)C2)cc1.
What is the InChIKey of N-benzyl-3-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]propanamide?
The InChIKey is OYLYQBGKXYFPPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O3S/c1-18-9-12-21(13-10-18)28(26,27)24-15-5-8-20(17-24)11-14-22(25)23-16-19-6-3-2-4-7-19/h2-4,6-7,9-10,12-13,20H,5,8,11,14-17H2,1H3,(H,23,25).
What are the key properties of N-benzyl-3-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]propanamide?
N-benzyl-3-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]propanamide has a molecular weight of 400.54 g/mol, XLogP of 3.49, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]propanamide is sourced from PubChem (CID 91903725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).