4-[2-(azepan-1-yl)-2-oxoethoxy]-N-(1-phenylethyl)benzenesulfonamide

C22H28N2O4S — CID 4213059

IUPAC4-[2-(azepan-1-yl)-2-oxoethoxy]-N-(1-phenylethyl)benzenesulfonamide
SMILESCC(NS(=O)(=O)c1ccc(OCC(=O)N2CCCCCC2)cc1)c1ccccc1
InChIInChI=1S/C22H28N2O4S/c1-18(19-9-5-4-6-10-19)23-29(26,27)21-13-11-20(12-14-21)28-17-22(25)24-15-7-2-3-8-16-24/h4-6,9-14,18,23H,2-3,7-8,15-17H2,1H3
InChIKeyQSGNFPQGPSWXEV-UHFFFAOYSA-N
MW416.54 g/mol
LogP3.51
Rot. Bonds7

About 4-[2-(azepan-1-yl)-2-oxoethoxy]-N-(1-phenylethyl)benzenesulfonamide

4-[2-(azepan-1-yl)-2-oxoethoxy]-N-(1-phenylethyl)benzenesulfonamide (PubChem CID 4213059) 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-(1-phenylethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-[2-(azepan-1-yl)-2-oxoethoxy]-N-(1-phenylethyl)benzenesulfonamide
PubChem CID4213059
Molecular FormulaC22H28N2O4S
Molecular Weight416.54 g/mol
Exact Mass416.18
IUPAC Name4-[2-(azepan-1-yl)-2-oxoethoxy]-N-(1-phenylethyl)benzenesulfonamide
SMILESCC(NS(=O)(=O)c1ccc(OCC(=O)N2CCCCCC2)cc1)c1ccccc1
InChIInChI=1S/C22H28N2O4S/c1-18(19-9-5-4-6-10-19)23-29(26,27)21-13-11-20(12-14-21)28-17-22(25)24-15-7-2-3-8-16-24/h4-6,9-14,18,23H,2-3,7-8,15-17H2,1H3
InChIKeyQSGNFPQGPSWXEV-UHFFFAOYSA-N
XLogP3.51
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.54
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2-oxo-2-piperidin-1-ylethoxy)-N-(1-phenylethyl)benzenesulfonamide
CID 2947715
4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]-N-[(1S)-1-phenylethyl]benzenesulfonamide
CID 41140882
ethyl 4-[2-[4-[[(1R)-1-phenylethyl]sulfamoyl]phenoxy]acetyl]piperazine-1-carboxylate
CID 126156286
4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethoxy]-N-[(1R)-1-phenylethyl]benzenesulfonamide
CID 126149902
4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]-N-[(1R)-1-phenylethyl]benzenesulfonamide
CID 1293061
2-[4-[[(1S)-1-phenylethyl]sulfamoyl]phenoxy]-N-propan-2-ylacetamide
CID 1006268
N-(1-phenylethyl)-4-(piperidine-1-carbonyl)benzenesulfonamide
CID 109059411
N-phenyl-2-[4-[[(1S)-1-phenylethyl]sulfamoyl]phenoxy]acetamide
CID 126130695
N-tert-butyl-2-[4-[[(1R)-1-phenylethyl]sulfamoyl]phenoxy]acetamide
CID 126152898
N-[4-[[(1R)-1-phenylethyl]sulfamoyl]phenyl]pyrrolidine-1-carboxamide
CID 7369582
N-benzyl-2-[4-[[(1R)-1-phenylethyl]sulfamoyl]phenoxy]acetamide
CID 1317169
N-[(1S)-1-(4-methoxyphenyl)ethyl]-2-[4-[[(1R)-1-phenylethyl]sulfamoyl]phenoxy]acetamide
CID 28552297

Frequently Asked Questions

What is the IUPAC name of 4-[2-(azepan-1-yl)-2-oxoethoxy]-N-(1-phenylethyl)benzenesulfonamide?
The IUPAC name of 4-[2-(azepan-1-yl)-2-oxoethoxy]-N-(1-phenylethyl)benzenesulfonamide (CID 4213059) is 4-[2-(azepan-1-yl)-2-oxoethoxy]-N-(1-phenylethyl)benzenesulfonamide.
What is the SMILES notation for 4-[2-(azepan-1-yl)-2-oxoethoxy]-N-(1-phenylethyl)benzenesulfonamide?
The canonical SMILES for 4-[2-(azepan-1-yl)-2-oxoethoxy]-N-(1-phenylethyl)benzenesulfonamide is CC(NS(=O)(=O)c1ccc(OCC(=O)N2CCCCCC2)cc1)c1ccccc1.
What is the InChIKey of 4-[2-(azepan-1-yl)-2-oxoethoxy]-N-(1-phenylethyl)benzenesulfonamide?
The InChIKey is QSGNFPQGPSWXEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O4S/c1-18(19-9-5-4-6-10-19)23-29(26,27)21-13-11-20(12-14-21)28-17-22(25)24-15-7-2-3-8-16-24/h4-6,9-14,18,23H,2-3,7-8,15-17H2,1H3.
What are the key properties of 4-[2-(azepan-1-yl)-2-oxoethoxy]-N-(1-phenylethyl)benzenesulfonamide?
4-[2-(azepan-1-yl)-2-oxoethoxy]-N-(1-phenylethyl)benzenesulfonamide has a molecular weight of 416.54 g/mol, XLogP of 3.51, 7 rotatable bonds, 1 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-(1-phenylethyl)benzenesulfonamide is sourced from PubChem (CID 4213059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).