3-[(4-ethylsulfonylpiperazin-1-yl)methyl]-N-(3-propan-2-yloxypropyl)benzamide

C20H33N3O4S — CID 43924519

IUPAC3-[(4-ethylsulfonylpiperazin-1-yl)methyl]-N-(3-propan-2-yloxypropyl)benzamide
SMILESCCS(=O)(=O)N1CCN(Cc2cccc(C(=O)NCCCOC(C)C)c2)CC1
InChIInChI=1S/C20H33N3O4S/c1-4-28(25,26)23-12-10-22(11-13-23)16-18-7-5-8-19(15-18)20(24)21-9-6-14-27-17(2)3/h5,7-8,15,17H,4,6,9-14,16H2,1-3H3,(H,21,24)
InChIKeyOTHJIQZGVOQKNP-UHFFFAOYSA-N
MW411.57 g/mol
LogP1.70
Rot. Bonds10

About 3-[(4-ethylsulfonylpiperazin-1-yl)methyl]-N-(3-propan-2-yloxypropyl)benzamide

3-[(4-ethylsulfonylpiperazin-1-yl)methyl]-N-(3-propan-2-yloxypropyl)benzamide (PubChem CID 43924519) has the molecular formula C20H33N3O4S and a molecular weight of 411.57 g/mol. Its IUPAC name is 3-[(4-ethylsulfonylpiperazin-1-yl)methyl]-N-(3-propan-2-yloxypropyl)benzamide.

Molecular Properties

Compound Name3-[(4-ethylsulfonylpiperazin-1-yl)methyl]-N-(3-propan-2-yloxypropyl)benzamide
PubChem CID43924519
Molecular FormulaC20H33N3O4S
Molecular Weight411.57 g/mol
Exact Mass411.22
IUPAC Name3-[(4-ethylsulfonylpiperazin-1-yl)methyl]-N-(3-propan-2-yloxypropyl)benzamide
SMILESCCS(=O)(=O)N1CCN(Cc2cccc(C(=O)NCCCOC(C)C)c2)CC1
InChIInChI=1S/C20H33N3O4S/c1-4-28(25,26)23-12-10-22(11-13-23)16-18-7-5-8-19(15-18)20(24)21-9-6-14-27-17(2)3/h5,7-8,15,17H,4,6,9-14,16H2,1-3H3,(H,21,24)
InChIKeyOTHJIQZGVOQKNP-UHFFFAOYSA-N
XLogP1.70
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.57
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-ethylsulfonylpiperazin-1-yl)methyl]-N-(3-methoxypropyl)benzamide
CID 43918902
N-butan-2-yl-3-[(4-ethylsulfonylpiperazin-1-yl)methyl]benzamide
CID 43918442
3-[(4-ethylsulfonylpiperazin-1-yl)methyl]-N-pentan-2-ylbenzamide
CID 43924692
N-(3-ethoxypropyl)-4-[(4-ethylsulfonylpiperazin-1-yl)methyl]benzamide
CID 43923977
3-[(4-ethylsulfonylpiperazin-1-yl)methyl]-N-(4-phenylbutan-2-yl)benzamide
CID 43925854
N-(4-bromophenyl)-3-[(4-ethylsulfonylpiperazin-1-yl)methyl]benzamide
CID 43919553
3-[(4-ethylsulfonylpiperazin-1-yl)methyl]-N-(furan-2-ylmethyl)benzamide
CID 43921245
N-[2-(4-benzylpiperazin-1-yl)sulfonylethyl]-3-bromobenzamide
CID 16881055
N-[2-(4-benzylpiperazin-1-yl)sulfonylethyl]-3,4-diethoxybenzamide
CID 16881049
N-[4-(azepan-1-ylsulfonyl)phenyl]-3-[(4-ethylsulfonylpiperazin-1-yl)methyl]benzamide
CID 43925182
3-(morpholin-4-ylmethyl)-N-pentylbenzamide
CID 92685635
N-(3-methoxypropyl)-2-[[3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzoyl]amino]benzamide
CID 43925538

Frequently Asked Questions

What is the IUPAC name of 3-[(4-ethylsulfonylpiperazin-1-yl)methyl]-N-(3-propan-2-yloxypropyl)benzamide?
The IUPAC name of 3-[(4-ethylsulfonylpiperazin-1-yl)methyl]-N-(3-propan-2-yloxypropyl)benzamide (CID 43924519) is 3-[(4-ethylsulfonylpiperazin-1-yl)methyl]-N-(3-propan-2-yloxypropyl)benzamide.
What is the SMILES notation for 3-[(4-ethylsulfonylpiperazin-1-yl)methyl]-N-(3-propan-2-yloxypropyl)benzamide?
The canonical SMILES for 3-[(4-ethylsulfonylpiperazin-1-yl)methyl]-N-(3-propan-2-yloxypropyl)benzamide is CCS(=O)(=O)N1CCN(Cc2cccc(C(=O)NCCCOC(C)C)c2)CC1.
What is the InChIKey of 3-[(4-ethylsulfonylpiperazin-1-yl)methyl]-N-(3-propan-2-yloxypropyl)benzamide?
The InChIKey is OTHJIQZGVOQKNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O4S/c1-4-28(25,26)23-12-10-22(11-13-23)16-18-7-5-8-19(15-18)20(24)21-9-6-14-27-17(2)3/h5,7-8,15,17H,4,6,9-14,16H2,1-3H3,(H,21,24).
What are the key properties of 3-[(4-ethylsulfonylpiperazin-1-yl)methyl]-N-(3-propan-2-yloxypropyl)benzamide?
3-[(4-ethylsulfonylpiperazin-1-yl)methyl]-N-(3-propan-2-yloxypropyl)benzamide has a molecular weight of 411.57 g/mol, XLogP of 1.70, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-ethylsulfonylpiperazin-1-yl)methyl]-N-(3-propan-2-yloxypropyl)benzamide is sourced from PubChem (CID 43924519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).