2-propan-2-yloxy-N-[2-[(E)-2-[2-(4-propylsulfonylpiperazin-1-yl)ethoxy]ethenoxy]ethyl]acetamide

C18H35N3O6S — CID 170639226

IUPAC2-propan-2-yloxy-N-[2-[(E)-2-[2-(4-propylsulfonylpiperazin-1-yl)ethoxy]ethenoxy]ethyl]acetamide
SMILESCCCS(=O)(=O)N1CCN(CCO/C=C/OCCNC(=O)COC(C)C)CC1
InChIInChI=1S/C18H35N3O6S/c1-4-15-28(23,24)21-8-6-20(7-9-21)10-12-26-14-13-25-11-5-19-18(22)16-27-17(2)3/h13-14,17H,4-12,15-16H2,1-3H3,(H,19,22)/b14-13+
InChIKeyWPPNOQDIAFIRQS-BUHFOSPRSA-N
MW421.56 g/mol
LogP0.39
Rot. Bonds14

About 2-propan-2-yloxy-N-[2-[(E)-2-[2-(4-propylsulfonylpiperazin-1-yl)ethoxy]ethenoxy]ethyl]acetamide

2-propan-2-yloxy-N-[2-[(E)-2-[2-(4-propylsulfonylpiperazin-1-yl)ethoxy]ethenoxy]ethyl]acetamide (PubChem CID 170639226) has the molecular formula C18H35N3O6S and a molecular weight of 421.56 g/mol. Its IUPAC name is 2-propan-2-yloxy-N-[2-[(E)-2-[2-(4-propylsulfonylpiperazin-1-yl)ethoxy]ethenoxy]ethyl]acetamide.

Molecular Properties

Compound Name2-propan-2-yloxy-N-[2-[(E)-2-[2-(4-propylsulfonylpiperazin-1-yl)ethoxy]ethenoxy]ethyl]acetamide
PubChem CID170639226
Molecular FormulaC18H35N3O6S
Molecular Weight421.56 g/mol
Exact Mass421.22
IUPAC Name2-propan-2-yloxy-N-[2-[(E)-2-[2-(4-propylsulfonylpiperazin-1-yl)ethoxy]ethenoxy]ethyl]acetamide
SMILESCCCS(=O)(=O)N1CCN(CCO/C=C/OCCNC(=O)COC(C)C)CC1
InChIInChI=1S/C18H35N3O6S/c1-4-15-28(23,24)21-8-6-20(7-9-21)10-12-26-14-13-25-11-5-19-18(22)16-27-17(2)3/h13-14,17H,4-12,15-16H2,1-3H3,(H,19,22)/b14-13+
InChIKeyWPPNOQDIAFIRQS-BUHFOSPRSA-N
XLogP0.39
TPSA97.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.56
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-(azepan-1-yl)ethyl]-2-propan-2-yloxyacetamide
CID 112686819
3-[4-(2-propan-2-yloxyethylsulfonyl)piperazin-1-yl]propan-1-amine
CID 79594001
1-(4-ethylsulfonylpiperazin-1-yl)-2-propan-2-yloxyethanone
CID 46199859
N-ethyl-2-[4-(2-propan-2-yloxyethyl)piperazin-1-yl]acetamide
CID 86923511
1-methylsulfonyl-4-(2-propan-2-yloxyethyl)piperazine
CID 59596479
1-methyl-4-(2-propan-2-yloxyethylsulfonyl)piperazine
CID 79229270
N-[2-(2-acetamidoethoxy)ethyl]-2-propan-2-yloxyacetamide
CID 142616646
4-propan-2-yloxy-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]butanamide
CID 177321623
1-pentyl-4-pentylsulfonylpiperazine
CID 86969430
2-(5-methyl-6-oxo-1H-pyrimidin-4-yl)-N-[2-(4-propylsulfonylpiperazin-1-yl)ethyl]acetamide
CID 136663358
N-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethyl]-2-propan-2-yloxyacetamide
CID 142616578
3-(4-propylsulfonylpiperazin-1-yl)propanenitrile
CID 28705422

Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yloxy-N-[2-[(E)-2-[2-(4-propylsulfonylpiperazin-1-yl)ethoxy]ethenoxy]ethyl]acetamide?
The IUPAC name of 2-propan-2-yloxy-N-[2-[(E)-2-[2-(4-propylsulfonylpiperazin-1-yl)ethoxy]ethenoxy]ethyl]acetamide (CID 170639226) is 2-propan-2-yloxy-N-[2-[(E)-2-[2-(4-propylsulfonylpiperazin-1-yl)ethoxy]ethenoxy]ethyl]acetamide.
What is the SMILES notation for 2-propan-2-yloxy-N-[2-[(E)-2-[2-(4-propylsulfonylpiperazin-1-yl)ethoxy]ethenoxy]ethyl]acetamide?
The canonical SMILES for 2-propan-2-yloxy-N-[2-[(E)-2-[2-(4-propylsulfonylpiperazin-1-yl)ethoxy]ethenoxy]ethyl]acetamide is CCCS(=O)(=O)N1CCN(CCO/C=C/OCCNC(=O)COC(C)C)CC1.
What is the InChIKey of 2-propan-2-yloxy-N-[2-[(E)-2-[2-(4-propylsulfonylpiperazin-1-yl)ethoxy]ethenoxy]ethyl]acetamide?
The InChIKey is WPPNOQDIAFIRQS-BUHFOSPRSA-N. The full InChI is InChI=1S/C18H35N3O6S/c1-4-15-28(23,24)21-8-6-20(7-9-21)10-12-26-14-13-25-11-5-19-18(22)16-27-17(2)3/h13-14,17H,4-12,15-16H2,1-3H3,(H,19,22)/b14-13+.
What are the key properties of 2-propan-2-yloxy-N-[2-[(E)-2-[2-(4-propylsulfonylpiperazin-1-yl)ethoxy]ethenoxy]ethyl]acetamide?
2-propan-2-yloxy-N-[2-[(E)-2-[2-(4-propylsulfonylpiperazin-1-yl)ethoxy]ethenoxy]ethyl]acetamide has a molecular weight of 421.56 g/mol, XLogP of 0.39, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yloxy-N-[2-[(E)-2-[2-(4-propylsulfonylpiperazin-1-yl)ethoxy]ethenoxy]ethyl]acetamide is sourced from PubChem (CID 170639226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).