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

C21H25FN2O4S — CID 28554565

IUPAC2-[4-(azepan-1-ylsulfonyl)phenoxy]-N-[(4-fluorophenyl)methyl]acetamide
SMILESO=C(COc1ccc(S(=O)(=O)N2CCCCCC2)cc1)NCc1ccc(F)cc1
InChIInChI=1S/C21H25FN2O4S/c22-18-7-5-17(6-8-18)15-23-21(25)16-28-19-9-11-20(12-10-19)29(26,27)24-13-3-1-2-4-14-24/h5-12H,1-4,13-16H2,(H,23,25)
InChIKeySCTNUGIBKFOAQT-UHFFFAOYSA-N
MW420.51 g/mol
LogP3.09
Rot. Bonds7

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

2-[4-(azepan-1-ylsulfonyl)phenoxy]-N-[(4-fluorophenyl)methyl]acetamide (PubChem CID 28554565) has the molecular formula C21H25FN2O4S and a molecular weight of 420.51 g/mol. Its IUPAC name is 2-[4-(azepan-1-ylsulfonyl)phenoxy]-N-[(4-fluorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[4-(azepan-1-ylsulfonyl)phenoxy]-N-[(4-fluorophenyl)methyl]acetamide
PubChem CID28554565
Molecular FormulaC21H25FN2O4S
Molecular Weight420.51 g/mol
Exact Mass420.15
IUPAC Name2-[4-(azepan-1-ylsulfonyl)phenoxy]-N-[(4-fluorophenyl)methyl]acetamide
SMILESO=C(COc1ccc(S(=O)(=O)N2CCCCCC2)cc1)NCc1ccc(F)cc1
InChIInChI=1S/C21H25FN2O4S/c22-18-7-5-17(6-8-18)15-23-21(25)16-28-19-9-11-20(12-10-19)29(26,27)24-13-3-1-2-4-14-24/h5-12H,1-4,13-16H2,(H,23,25)
InChIKeySCTNUGIBKFOAQT-UHFFFAOYSA-N
XLogP3.09
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(azepan-1-ylsulfonyl)phenoxy]-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]acetamide
CID 43875081
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
3-(4-fluorophenyl)-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]propanamide
CID 18116547
2-[4-(phenylsulfamoyl)phenoxy]-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]acetamide
CID 43875012
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
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-piperidin-1-ylsulfonylphenoxy)acetamide
CID 1252193
2-[4-(azepan-1-ylsulfonyl)anilino]-N-[(4-fluorophenyl)methyl]acetamide
CID 31054392
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

Frequently Asked Questions

What is the IUPAC name of 2-[4-(azepan-1-ylsulfonyl)phenoxy]-N-[(4-fluorophenyl)methyl]acetamide?
The IUPAC name of 2-[4-(azepan-1-ylsulfonyl)phenoxy]-N-[(4-fluorophenyl)methyl]acetamide (CID 28554565) is 2-[4-(azepan-1-ylsulfonyl)phenoxy]-N-[(4-fluorophenyl)methyl]acetamide.
What is the SMILES notation for 2-[4-(azepan-1-ylsulfonyl)phenoxy]-N-[(4-fluorophenyl)methyl]acetamide?
The canonical SMILES for 2-[4-(azepan-1-ylsulfonyl)phenoxy]-N-[(4-fluorophenyl)methyl]acetamide is O=C(COc1ccc(S(=O)(=O)N2CCCCCC2)cc1)NCc1ccc(F)cc1.
What is the InChIKey of 2-[4-(azepan-1-ylsulfonyl)phenoxy]-N-[(4-fluorophenyl)methyl]acetamide?
The InChIKey is SCTNUGIBKFOAQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN2O4S/c22-18-7-5-17(6-8-18)15-23-21(25)16-28-19-9-11-20(12-10-19)29(26,27)24-13-3-1-2-4-14-24/h5-12H,1-4,13-16H2,(H,23,25).
What are the key properties of 2-[4-(azepan-1-ylsulfonyl)phenoxy]-N-[(4-fluorophenyl)methyl]acetamide?
2-[4-(azepan-1-ylsulfonyl)phenoxy]-N-[(4-fluorophenyl)methyl]acetamide has a molecular weight of 420.51 g/mol, XLogP of 3.09, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(azepan-1-ylsulfonyl)phenoxy]-N-[(4-fluorophenyl)methyl]acetamide is sourced from PubChem (CID 28554565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).