1-[2-[2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]ethoxy]phenyl]ethanone

C22H28N2O4S — CID 27125267

IUPAC1-[2-[2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]ethoxy]phenyl]ethanone
SMILESCC(=O)c1ccccc1OCCN1CCCN(S(=O)(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C22H28N2O4S/c1-18-8-10-20(11-9-18)29(26,27)24-13-5-12-23(14-15-24)16-17-28-22-7-4-3-6-21(22)19(2)25/h3-4,6-11H,5,12-17H2,1-2H3
InChIKeyJTBTTWMDZSIWSV-UHFFFAOYSA-N
MW416.54 g/mol
LogP2.97
Rot. Bonds7

About 1-[2-[2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]ethoxy]phenyl]ethanone

1-[2-[2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]ethoxy]phenyl]ethanone (PubChem CID 27125267) has the molecular formula C22H28N2O4S and a molecular weight of 416.54 g/mol. Its IUPAC name is 1-[2-[2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]ethoxy]phenyl]ethanone.

Molecular Properties

Compound Name1-[2-[2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]ethoxy]phenyl]ethanone
PubChem CID27125267
Molecular FormulaC22H28N2O4S
Molecular Weight416.54 g/mol
Exact Mass416.18
IUPAC Name1-[2-[2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]ethoxy]phenyl]ethanone
SMILESCC(=O)c1ccccc1OCCN1CCCN(S(=O)(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C22H28N2O4S/c1-18-8-10-20(11-9-18)29(26,27)24-13-5-12-23(14-15-24)16-17-28-22-7-4-3-6-21(22)19(2)25/h3-4,6-11H,5,12-17H2,1-2H3
InChIKeyJTBTTWMDZSIWSV-UHFFFAOYSA-N
XLogP2.97
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.54
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-[6-(aziridin-1-yl)hexoxy]phenyl]ethanone
CID 167050597
1-[2-(2,4-dichlorophenoxy)ethyl]-4-(4-methylphenyl)sulfonylpiperazine
CID 17358154
1-[2-[2-(4-ethylpiperidin-1-yl)ethoxy]phenyl]ethanone
CID 60965814
3-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-N-(1-phenylethyl)propanamide
CID 42930155
1-(3,4-dimethylphenyl)sulfonyl-4-[2-(2-methylphenoxy)ethyl]piperazine
CID 110638277
1-[2-(2-methylphenoxy)ethyl]-4-(3-methylphenyl)sulfonylpiperazine
CID 110638281
2-[2-(4-methyl-1,4-diazepan-1-yl)ethoxy]benzoic acid
CID 43532589
1-[2-[2-(3-aminoazetidin-1-yl)ethoxy]phenyl]ethanone
CID 65250241
2-propoxy-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 4947884
ethyl 4-[4-[2-(2-cyanophenoxy)ethyl]piperazin-1-yl]sulfonylbenzoate
CID 55989089
1-[2-[2-(4-propylpiperidin-1-yl)ethoxy]phenyl]ethanone
CID 62204691
1-(4-ethylphenyl)sulfonyl-4-[2-(2-fluorophenoxy)ethyl]piperazine
CID 110410208

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]ethoxy]phenyl]ethanone?
The IUPAC name of 1-[2-[2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]ethoxy]phenyl]ethanone (CID 27125267) is 1-[2-[2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]ethoxy]phenyl]ethanone.
What is the SMILES notation for 1-[2-[2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]ethoxy]phenyl]ethanone?
The canonical SMILES for 1-[2-[2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]ethoxy]phenyl]ethanone is CC(=O)c1ccccc1OCCN1CCCN(S(=O)(=O)c2ccc(C)cc2)CC1.
What is the InChIKey of 1-[2-[2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]ethoxy]phenyl]ethanone?
The InChIKey is JTBTTWMDZSIWSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O4S/c1-18-8-10-20(11-9-18)29(26,27)24-13-5-12-23(14-15-24)16-17-28-22-7-4-3-6-21(22)19(2)25/h3-4,6-11H,5,12-17H2,1-2H3.
What are the key properties of 1-[2-[2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]ethoxy]phenyl]ethanone?
1-[2-[2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]ethoxy]phenyl]ethanone has a molecular weight of 416.54 g/mol, XLogP of 2.97, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]ethoxy]phenyl]ethanone is sourced from PubChem (CID 27125267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).