2-[4-(azepan-1-ylsulfonyl)phenoxy]-N-[[4-(dimethylsulfamoyl)phenyl]methyl]acetamide

C23H31N3O6S2 — CID 28562564

IUPAC2-[4-(azepan-1-ylsulfonyl)phenoxy]-N-[[4-(dimethylsulfamoyl)phenyl]methyl]acetamide
SMILESCN(C)S(=O)(=O)c1ccc(CNC(=O)COc2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1
InChIInChI=1S/C23H31N3O6S2/c1-25(2)33(28,29)21-11-7-19(8-12-21)17-24-23(27)18-32-20-9-13-22(14-10-20)34(30,31)26-15-5-3-4-6-16-26/h7-14H,3-6,15-18H2,1-2H3,(H,24,27)
InChIKeyPBJQYFUAKUFLQA-UHFFFAOYSA-N
MW509.65 g/mol
LogP2.20
Rot. Bonds9

About 2-[4-(azepan-1-ylsulfonyl)phenoxy]-N-[[4-(dimethylsulfamoyl)phenyl]methyl]acetamide

2-[4-(azepan-1-ylsulfonyl)phenoxy]-N-[[4-(dimethylsulfamoyl)phenyl]methyl]acetamide (PubChem CID 28562564) has the molecular formula C23H31N3O6S2 and a molecular weight of 509.65 g/mol. Its IUPAC name is 2-[4-(azepan-1-ylsulfonyl)phenoxy]-N-[[4-(dimethylsulfamoyl)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-[4-(azepan-1-ylsulfonyl)phenoxy]-N-[[4-(dimethylsulfamoyl)phenyl]methyl]acetamide
PubChem CID28562564
Molecular FormulaC23H31N3O6S2
Molecular Weight509.65 g/mol
Exact Mass509.17
IUPAC Name2-[4-(azepan-1-ylsulfonyl)phenoxy]-N-[[4-(dimethylsulfamoyl)phenyl]methyl]acetamide
SMILESCN(C)S(=O)(=O)c1ccc(CNC(=O)COc2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1
InChIInChI=1S/C23H31N3O6S2/c1-25(2)33(28,29)21-11-7-19(8-12-21)17-24-23(27)18-32-20-9-13-22(14-10-20)34(30,31)26-15-5-3-4-6-16-26/h7-14H,3-6,15-18H2,1-2H3,(H,24,27)
InChIKeyPBJQYFUAKUFLQA-UHFFFAOYSA-N
XLogP2.20
TPSA113.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.65
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-(azepan-1-ylsulfonyl)phenoxy]-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]acetamide
CID 43875081
N-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-(4-morpholin-4-ylsulfonylphenoxy)acetamide
CID 28562495
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-chlorophenoxy)-N-[[4-(dimethylsulfamoyl)phenyl]methyl]acetamide
CID 30125973
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-(phenylsulfamoyl)phenoxy]-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]acetamide
CID 43875012
2-[4-[(3,5-dimethylphenyl)sulfamoyl]phenoxy]-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]acetamide
CID 43875030
2-[4-(diethylsulfamoyl)phenoxy]-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]acetamide
CID 28562560

Frequently Asked Questions

What is the IUPAC name of 2-[4-(azepan-1-ylsulfonyl)phenoxy]-N-[[4-(dimethylsulfamoyl)phenyl]methyl]acetamide?
The IUPAC name of 2-[4-(azepan-1-ylsulfonyl)phenoxy]-N-[[4-(dimethylsulfamoyl)phenyl]methyl]acetamide (CID 28562564) is 2-[4-(azepan-1-ylsulfonyl)phenoxy]-N-[[4-(dimethylsulfamoyl)phenyl]methyl]acetamide.
What is the SMILES notation for 2-[4-(azepan-1-ylsulfonyl)phenoxy]-N-[[4-(dimethylsulfamoyl)phenyl]methyl]acetamide?
The canonical SMILES for 2-[4-(azepan-1-ylsulfonyl)phenoxy]-N-[[4-(dimethylsulfamoyl)phenyl]methyl]acetamide is CN(C)S(=O)(=O)c1ccc(CNC(=O)COc2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1.
What is the InChIKey of 2-[4-(azepan-1-ylsulfonyl)phenoxy]-N-[[4-(dimethylsulfamoyl)phenyl]methyl]acetamide?
The InChIKey is PBJQYFUAKUFLQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O6S2/c1-25(2)33(28,29)21-11-7-19(8-12-21)17-24-23(27)18-32-20-9-13-22(14-10-20)34(30,31)26-15-5-3-4-6-16-26/h7-14H,3-6,15-18H2,1-2H3,(H,24,27).
What are the key properties of 2-[4-(azepan-1-ylsulfonyl)phenoxy]-N-[[4-(dimethylsulfamoyl)phenyl]methyl]acetamide?
2-[4-(azepan-1-ylsulfonyl)phenoxy]-N-[[4-(dimethylsulfamoyl)phenyl]methyl]acetamide has a molecular weight of 509.65 g/mol, XLogP of 2.20, 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-(dimethylsulfamoyl)phenyl]methyl]acetamide is sourced from PubChem (CID 28562564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).