N-[1-(2-methylphenyl)ethyl]-2-(4-pentylsulfonylpiperazin-1-yl)propanamide

C21H35N3O3S — CID 86936900

IUPACN-[1-(2-methylphenyl)ethyl]-2-(4-pentylsulfonylpiperazin-1-yl)propanamide
SMILESCCCCCS(=O)(=O)N1CCN(C(C)C(=O)NC(C)c2ccccc2C)CC1
InChIInChI=1S/C21H35N3O3S/c1-5-6-9-16-28(26,27)24-14-12-23(13-15-24)19(4)21(25)22-18(3)20-11-8-7-10-17(20)2/h7-8,10-11,18-19H,5-6,9,12-16H2,1-4H3,(H,22,25)
InChIKeyGKJLQUCXDUKFOX-UHFFFAOYSA-N
MW409.60 g/mol
LogP2.70
Rot. Bonds9

About N-[1-(2-methylphenyl)ethyl]-2-(4-pentylsulfonylpiperazin-1-yl)propanamide

N-[1-(2-methylphenyl)ethyl]-2-(4-pentylsulfonylpiperazin-1-yl)propanamide (PubChem CID 86936900) has the molecular formula C21H35N3O3S and a molecular weight of 409.60 g/mol. Its IUPAC name is N-[1-(2-methylphenyl)ethyl]-2-(4-pentylsulfonylpiperazin-1-yl)propanamide.

Molecular Properties

Compound NameN-[1-(2-methylphenyl)ethyl]-2-(4-pentylsulfonylpiperazin-1-yl)propanamide
PubChem CID86936900
Molecular FormulaC21H35N3O3S
Molecular Weight409.60 g/mol
Exact Mass409.24
IUPAC NameN-[1-(2-methylphenyl)ethyl]-2-(4-pentylsulfonylpiperazin-1-yl)propanamide
SMILESCCCCCS(=O)(=O)N1CCN(C(C)C(=O)NC(C)c2ccccc2C)CC1
InChIInChI=1S/C21H35N3O3S/c1-5-6-9-16-28(26,27)24-14-12-23(13-15-24)19(4)21(25)22-18(3)20-11-8-7-10-17(20)2/h7-8,10-11,18-19H,5-6,9,12-16H2,1-4H3,(H,22,25)
InChIKeyGKJLQUCXDUKFOX-UHFFFAOYSA-N
XLogP2.70
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.60
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(3-chloro-2-methylphenyl)-2-(4-pentylsulfonylpiperazin-1-yl)propanamide
CID 86936966
2-[4-[cyano(phenyl)methyl]piperazin-1-yl]-N-[1-(2-methylphenyl)ethyl]propanamide
CID 112811721
2-[4-(4-fluorobenzoyl)piperazin-1-yl]-N-[1-(2-methylphenyl)ethyl]propanamide
CID 86923486
1-ethylsulfonyl-N-[1-(2-methylphenyl)ethyl]-4-phenylpiperidine-4-carboxamide
CID 78816371
2-(4-butylsulfonylpiperazin-1-yl)propanamide
CID 110750511
2-[4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]piperazin-1-yl]-N-[1-(2-methylphenyl)ethyl]propanamide
CID 86879409
ethyl 2-amino-3-[[(1S)-1-(2-methylphenyl)ethyl]amino]-3-oxopropanoate
CID 104877641
1-butylsulfonyl-4-(2-methylphenyl)sulfonylpiperazine
CID 110819064
(2S)-2-(4-ethylsulfonylpiperazin-1-yl)-N-propylpropanamide
CID 94418958
2-(aminomethyl)-N-[(1R)-1-(2-methylphenyl)ethyl]pentanamide
CID 81374264
1-[(2-methylphenyl)methyl]-4-propylsulfonylpiperazine;oxalic acid
CID 90483955
2-methoxy-N-[1-(2-methylphenyl)ethyl]propanamide
CID 112685603

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-methylphenyl)ethyl]-2-(4-pentylsulfonylpiperazin-1-yl)propanamide?
The IUPAC name of N-[1-(2-methylphenyl)ethyl]-2-(4-pentylsulfonylpiperazin-1-yl)propanamide (CID 86936900) is N-[1-(2-methylphenyl)ethyl]-2-(4-pentylsulfonylpiperazin-1-yl)propanamide.
What is the SMILES notation for N-[1-(2-methylphenyl)ethyl]-2-(4-pentylsulfonylpiperazin-1-yl)propanamide?
The canonical SMILES for N-[1-(2-methylphenyl)ethyl]-2-(4-pentylsulfonylpiperazin-1-yl)propanamide is CCCCCS(=O)(=O)N1CCN(C(C)C(=O)NC(C)c2ccccc2C)CC1.
What is the InChIKey of N-[1-(2-methylphenyl)ethyl]-2-(4-pentylsulfonylpiperazin-1-yl)propanamide?
The InChIKey is GKJLQUCXDUKFOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N3O3S/c1-5-6-9-16-28(26,27)24-14-12-23(13-15-24)19(4)21(25)22-18(3)20-11-8-7-10-17(20)2/h7-8,10-11,18-19H,5-6,9,12-16H2,1-4H3,(H,22,25).
What are the key properties of N-[1-(2-methylphenyl)ethyl]-2-(4-pentylsulfonylpiperazin-1-yl)propanamide?
N-[1-(2-methylphenyl)ethyl]-2-(4-pentylsulfonylpiperazin-1-yl)propanamide has a molecular weight of 409.60 g/mol, XLogP of 2.70, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-methylphenyl)ethyl]-2-(4-pentylsulfonylpiperazin-1-yl)propanamide is sourced from PubChem (CID 86936900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).