4-[2-(azepan-1-yl)-2-oxoethoxy]-N-benzyl-N-methylbenzenesulfonamide

C22H28N2O4S — CID 2214283

IUPAC4-[2-(azepan-1-yl)-2-oxoethoxy]-N-benzyl-N-methylbenzenesulfonamide
SMILESCN(Cc1ccccc1)S(=O)(=O)c1ccc(OCC(=O)N2CCCCCC2)cc1
InChIInChI=1S/C22H28N2O4S/c1-23(17-19-9-5-4-6-10-19)29(26,27)21-13-11-20(12-14-21)28-18-22(25)24-15-7-2-3-8-16-24/h4-6,9-14H,2-3,7-8,15-18H2,1H3
InChIKeySIQDTVIFNFIVNZ-UHFFFAOYSA-N
MW416.54 g/mol
LogP3.29
Rot. Bonds7

About 4-[2-(azepan-1-yl)-2-oxoethoxy]-N-benzyl-N-methylbenzenesulfonamide

4-[2-(azepan-1-yl)-2-oxoethoxy]-N-benzyl-N-methylbenzenesulfonamide (PubChem CID 2214283) has the molecular formula C22H28N2O4S and a molecular weight of 416.54 g/mol. Its IUPAC name is 4-[2-(azepan-1-yl)-2-oxoethoxy]-N-benzyl-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-[2-(azepan-1-yl)-2-oxoethoxy]-N-benzyl-N-methylbenzenesulfonamide
PubChem CID2214283
Molecular FormulaC22H28N2O4S
Molecular Weight416.54 g/mol
Exact Mass416.18
IUPAC Name4-[2-(azepan-1-yl)-2-oxoethoxy]-N-benzyl-N-methylbenzenesulfonamide
SMILESCN(Cc1ccccc1)S(=O)(=O)c1ccc(OCC(=O)N2CCCCCC2)cc1
InChIInChI=1S/C22H28N2O4S/c1-23(17-19-9-5-4-6-10-19)29(26,27)21-13-11-20(12-14-21)28-18-22(25)24-15-7-2-3-8-16-24/h4-6,9-14H,2-3,7-8,15-18H2,1H3
InChIKeySIQDTVIFNFIVNZ-UHFFFAOYSA-N
XLogP3.29
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.54
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-4-[2-(4-benzylpiperazin-1-yl)-2-oxoethoxy]-N-methylbenzenesulfonamide
CID 3667650
N-benzyl-2-[4-[benzyl(methyl)sulfamoyl]phenoxy]-N-methylacetamide
CID 126316979
N-methyl-N-[[4-(piperidine-1-carbonyl)phenyl]methyl]benzenesulfonamide
CID 50946897
N,4-dimethyl-N-[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]benzenesulfonamide
CID 17247239
N-methyl-N-[[4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]phenyl]methyl]methanesulfonamide
CID 21173908
2-[4-[benzyl(methyl)sulfamoyl]phenoxy]-N-(2,6-dichlorophenyl)acetamide
CID 126328873
2-[4-[benzyl(methyl)sulfamoyl]phenoxy]-N-(4-methoxyphenyl)acetamide
CID 3318426
2-[4-[benzyl(methyl)sulfamoyl]phenoxy]-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]acetamide
CID 99967933
N-benzyl-N-methyl-3-(piperidine-1-carbonyl)benzenesulfonamide
CID 109063284
4-[2-(azepan-1-yl)-2-oxoethoxy]-N-(1-phenylethyl)benzenesulfonamide
CID 4213059
4-(2-oxo-2-piperidin-1-ylethoxy)-N-(1-phenylethyl)benzenesulfonamide
CID 2947715
2-[4-[benzyl(methyl)sulfamoyl]phenoxy]-N-(4-ethoxyphenyl)acetamide
CID 3921360

Frequently Asked Questions

What is the IUPAC name of 4-[2-(azepan-1-yl)-2-oxoethoxy]-N-benzyl-N-methylbenzenesulfonamide?
The IUPAC name of 4-[2-(azepan-1-yl)-2-oxoethoxy]-N-benzyl-N-methylbenzenesulfonamide (CID 2214283) is 4-[2-(azepan-1-yl)-2-oxoethoxy]-N-benzyl-N-methylbenzenesulfonamide.
What is the SMILES notation for 4-[2-(azepan-1-yl)-2-oxoethoxy]-N-benzyl-N-methylbenzenesulfonamide?
The canonical SMILES for 4-[2-(azepan-1-yl)-2-oxoethoxy]-N-benzyl-N-methylbenzenesulfonamide is CN(Cc1ccccc1)S(=O)(=O)c1ccc(OCC(=O)N2CCCCCC2)cc1.
What is the InChIKey of 4-[2-(azepan-1-yl)-2-oxoethoxy]-N-benzyl-N-methylbenzenesulfonamide?
The InChIKey is SIQDTVIFNFIVNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O4S/c1-23(17-19-9-5-4-6-10-19)29(26,27)21-13-11-20(12-14-21)28-18-22(25)24-15-7-2-3-8-16-24/h4-6,9-14H,2-3,7-8,15-18H2,1H3.
What are the key properties of 4-[2-(azepan-1-yl)-2-oxoethoxy]-N-benzyl-N-methylbenzenesulfonamide?
4-[2-(azepan-1-yl)-2-oxoethoxy]-N-benzyl-N-methylbenzenesulfonamide has a molecular weight of 416.54 g/mol, XLogP of 3.29, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(azepan-1-yl)-2-oxoethoxy]-N-benzyl-N-methylbenzenesulfonamide is sourced from PubChem (CID 2214283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).