2-[2-(azepan-1-yl)-2-oxoethoxy]-N-[3-(2-methoxyethylsulfamoylmethyl)phenyl]acetamide

C20H31N3O6S — CID 91954242

IUPAC2-[2-(azepan-1-yl)-2-oxoethoxy]-N-[3-(2-methoxyethylsulfamoylmethyl)phenyl]acetamide
SMILESCOCCNS(=O)(=O)Cc1cccc(NC(=O)COCC(=O)N2CCCCCC2)c1
InChIInChI=1S/C20H31N3O6S/c1-28-12-9-21-30(26,27)16-17-7-6-8-18(13-17)22-19(24)14-29-15-20(25)23-10-4-2-3-5-11-23/h6-8,13,21H,2-5,9-12,14-16H2,1H3,(H,22,24)
InChIKeyIFXLKUMSROSVJL-UHFFFAOYSA-N
MW441.55 g/mol
LogP1.11
Rot. Bonds11

About 2-[2-(azepan-1-yl)-2-oxoethoxy]-N-[3-(2-methoxyethylsulfamoylmethyl)phenyl]acetamide

2-[2-(azepan-1-yl)-2-oxoethoxy]-N-[3-(2-methoxyethylsulfamoylmethyl)phenyl]acetamide (PubChem CID 91954242) has the molecular formula C20H31N3O6S and a molecular weight of 441.55 g/mol. Its IUPAC name is 2-[2-(azepan-1-yl)-2-oxoethoxy]-N-[3-(2-methoxyethylsulfamoylmethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[2-(azepan-1-yl)-2-oxoethoxy]-N-[3-(2-methoxyethylsulfamoylmethyl)phenyl]acetamide
PubChem CID91954242
Molecular FormulaC20H31N3O6S
Molecular Weight441.55 g/mol
Exact Mass441.19
IUPAC Name2-[2-(azepan-1-yl)-2-oxoethoxy]-N-[3-(2-methoxyethylsulfamoylmethyl)phenyl]acetamide
SMILESCOCCNS(=O)(=O)Cc1cccc(NC(=O)COCC(=O)N2CCCCCC2)c1
InChIInChI=1S/C20H31N3O6S/c1-28-12-9-21-30(26,27)16-17-7-6-8-18(13-17)22-19(24)14-29-15-20(25)23-10-4-2-3-5-11-23/h6-8,13,21H,2-5,9-12,14-16H2,1H3,(H,22,24)
InChIKeyIFXLKUMSROSVJL-UHFFFAOYSA-N
XLogP1.11
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.55
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-benzodioxol-5-yloxy)-N-[3-(2-methoxyethylsulfamoylmethyl)phenyl]acetamide
CID 91954213
2-[2-(azepan-1-yl)-2-oxoethoxy]-N-(3-chloro-4-methylphenyl)acetamide
CID 4591298
N-[3-(2-methoxyethylsulfamoylmethyl)phenyl]oxolane-2-carboxamide
CID 91954252
N-[3-(2-methoxyethylsulfamoylmethyl)phenyl]-3-(3-methylindazol-1-yl)propanamide
CID 91954228
N-[3-(methoxymethyl)phenyl]azepane-1-carboxamide
CID 115581934
2-(5-fluoro-2-methyl-1H-indol-3-yl)-N-[3-(2-methoxyethylsulfamoylmethyl)phenyl]acetamide
CID 91954220
N-[3-(2-methoxyethylsulfamoylmethyl)phenyl]-1,2,3-trimethylindole-5-carboxamide
CID 91954211
2-[2-oxo-2-[3-(pyrrolidin-1-ylmethyl)anilino]ethoxy]acetic acid
CID 61326883
N-(2,3-dichlorophenyl)-2-(2-oxo-2-piperidin-1-ylethoxy)acetamide
CID 4002670
N-[3-(azepan-1-yl)phenyl]-2-(2-methoxyethylamino)acetamide
CID 119892181
2-ethoxy-N-(3-piperidin-1-ylsulfonylphenyl)acetamide
CID 35728244
N-[3-[(2-methoxyacetyl)amino]phenyl]-2-(4-piperidin-1-ylsulfonylphenyl)acetamide
CID 55566421

Frequently Asked Questions

What is the IUPAC name of 2-[2-(azepan-1-yl)-2-oxoethoxy]-N-[3-(2-methoxyethylsulfamoylmethyl)phenyl]acetamide?
The IUPAC name of 2-[2-(azepan-1-yl)-2-oxoethoxy]-N-[3-(2-methoxyethylsulfamoylmethyl)phenyl]acetamide (CID 91954242) is 2-[2-(azepan-1-yl)-2-oxoethoxy]-N-[3-(2-methoxyethylsulfamoylmethyl)phenyl]acetamide.
What is the SMILES notation for 2-[2-(azepan-1-yl)-2-oxoethoxy]-N-[3-(2-methoxyethylsulfamoylmethyl)phenyl]acetamide?
The canonical SMILES for 2-[2-(azepan-1-yl)-2-oxoethoxy]-N-[3-(2-methoxyethylsulfamoylmethyl)phenyl]acetamide is COCCNS(=O)(=O)Cc1cccc(NC(=O)COCC(=O)N2CCCCCC2)c1.
What is the InChIKey of 2-[2-(azepan-1-yl)-2-oxoethoxy]-N-[3-(2-methoxyethylsulfamoylmethyl)phenyl]acetamide?
The InChIKey is IFXLKUMSROSVJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O6S/c1-28-12-9-21-30(26,27)16-17-7-6-8-18(13-17)22-19(24)14-29-15-20(25)23-10-4-2-3-5-11-23/h6-8,13,21H,2-5,9-12,14-16H2,1H3,(H,22,24).
What are the key properties of 2-[2-(azepan-1-yl)-2-oxoethoxy]-N-[3-(2-methoxyethylsulfamoylmethyl)phenyl]acetamide?
2-[2-(azepan-1-yl)-2-oxoethoxy]-N-[3-(2-methoxyethylsulfamoylmethyl)phenyl]acetamide has a molecular weight of 441.55 g/mol, XLogP of 1.11, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(azepan-1-yl)-2-oxoethoxy]-N-[3-(2-methoxyethylsulfamoylmethyl)phenyl]acetamide is sourced from PubChem (CID 91954242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).