2-[4-(azepan-1-ylsulfonyl)phenoxy]-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]acetamide

C26H35N3O6S2 — CID 43875081

IUPAC2-[4-(azepan-1-ylsulfonyl)phenoxy]-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]acetamide
SMILESO=C(COc1ccc(S(=O)(=O)N2CCCCCC2)cc1)NCc1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIInChI=1S/C26H35N3O6S2/c30-26(27-20-22-8-12-24(13-9-22)36(31,32)29-18-6-3-7-19-29)21-35-23-10-14-25(15-11-23)37(33,34)28-16-4-1-2-5-17-28/h8-15H,1-7,16-21H2,(H,27,30)
InChIKeyFFUOZXBPISINGZ-UHFFFAOYSA-N
MW549.72 g/mol
LogP3.12
Rot. Bonds9

About 2-[4-(azepan-1-ylsulfonyl)phenoxy]-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]acetamide

2-[4-(azepan-1-ylsulfonyl)phenoxy]-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]acetamide (PubChem CID 43875081) has the molecular formula C26H35N3O6S2 and a molecular weight of 549.72 g/mol. Its IUPAC name is 2-[4-(azepan-1-ylsulfonyl)phenoxy]-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[4-(azepan-1-ylsulfonyl)phenoxy]-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]acetamide
PubChem CID43875081
Molecular FormulaC26H35N3O6S2
Molecular Weight549.72 g/mol
Exact Mass549.20
IUPAC Name2-[4-(azepan-1-ylsulfonyl)phenoxy]-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]acetamide
SMILESO=C(COc1ccc(S(=O)(=O)N2CCCCCC2)cc1)NCc1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIInChI=1S/C26H35N3O6S2/c30-26(27-20-22-8-12-24(13-9-22)36(31,32)29-18-6-3-7-19-29)21-35-23-10-14-25(15-11-23)37(33,34)28-16-4-1-2-5-17-28/h8-15H,1-7,16-21H2,(H,27,30)
InChIKeyFFUOZXBPISINGZ-UHFFFAOYSA-N
XLogP3.12
TPSA113.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.72
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-(azepan-1-ylsulfonyl)phenoxy]-N-[(4-fluorophenyl)methyl]acetamide
CID 28554565
N-[(4-morpholin-4-ylsulfonylphenyl)methyl]-2-(4-pyrrolidin-1-ylsulfonylphenoxy)acetamide
CID 28562368
2-(4-morpholin-4-ylsulfonylphenoxy)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]acetamide
CID 28562499
2-[4-(azepan-1-ylsulfonyl)phenoxy]-N-[[4-(dimethylsulfamoyl)phenyl]methyl]acetamide
CID 28562564
2-[4-(phenylsulfamoyl)phenoxy]-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]acetamide
CID 43875012
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-piperidin-1-ylsulfonylphenoxy)acetamide
CID 1252193
2-[4-[(4-methoxyphenyl)sulfamoyl]phenoxy]-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]acetamide
CID 43875034
2-[4-[(4-ethoxyphenyl)sulfamoyl]phenoxy]-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]acetamide
CID 43875042
2-[4-[(3,5-dimethylphenyl)sulfamoyl]phenoxy]-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]acetamide
CID 43875030
N-(2-hydroxyethyl)-2-(4-piperidin-1-ylsulfonylphenoxy)acetamide
CID 3544806
2-(3-methylphenoxy)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]acetamide
CID 108736263
2-[4-(azepan-1-ylsulfonyl)phenoxy]-N-(2,2-dimethylpropyl)acetamide
CID 100800978

Frequently Asked Questions

What is the IUPAC name of 2-[4-(azepan-1-ylsulfonyl)phenoxy]-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]acetamide?
The IUPAC name of 2-[4-(azepan-1-ylsulfonyl)phenoxy]-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]acetamide (CID 43875081) is 2-[4-(azepan-1-ylsulfonyl)phenoxy]-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]acetamide.
What is the SMILES notation for 2-[4-(azepan-1-ylsulfonyl)phenoxy]-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]acetamide?
The canonical SMILES for 2-[4-(azepan-1-ylsulfonyl)phenoxy]-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]acetamide is O=C(COc1ccc(S(=O)(=O)N2CCCCCC2)cc1)NCc1ccc(S(=O)(=O)N2CCCCC2)cc1.
What is the InChIKey of 2-[4-(azepan-1-ylsulfonyl)phenoxy]-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]acetamide?
The InChIKey is FFUOZXBPISINGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O6S2/c30-26(27-20-22-8-12-24(13-9-22)36(31,32)29-18-6-3-7-19-29)21-35-23-10-14-25(15-11-23)37(33,34)28-16-4-1-2-5-17-28/h8-15H,1-7,16-21H2,(H,27,30).
What are the key properties of 2-[4-(azepan-1-ylsulfonyl)phenoxy]-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]acetamide?
2-[4-(azepan-1-ylsulfonyl)phenoxy]-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]acetamide has a molecular weight of 549.72 g/mol, XLogP of 3.12, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(azepan-1-ylsulfonyl)phenoxy]-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]acetamide is sourced from PubChem (CID 43875081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).