2-(2,6-dichlorophenoxy)-1-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]ethanone

C20H22Cl2N2O4S — CID 17494249

IUPAC2-(2,6-dichlorophenoxy)-1-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]ethanone
SMILESCc1ccc(S(=O)(=O)N2CCCN(C(=O)COc3c(Cl)cccc3Cl)CC2)cc1
InChIInChI=1S/C20H22Cl2N2O4S/c1-15-6-8-16(9-7-15)29(26,27)24-11-3-10-23(12-13-24)19(25)14-28-20-17(21)4-2-5-18(20)22/h2,4-9H,3,10-14H2,1H3
InChIKeyPFBOWEMELPQMPT-UHFFFAOYSA-N
MW457.38 g/mol
LogP3.60
Rot. Bonds5

About 2-(2,6-dichlorophenoxy)-1-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]ethanone

2-(2,6-dichlorophenoxy)-1-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]ethanone (PubChem CID 17494249) has the molecular formula C20H22Cl2N2O4S and a molecular weight of 457.38 g/mol. Its IUPAC name is 2-(2,6-dichlorophenoxy)-1-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name2-(2,6-dichlorophenoxy)-1-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]ethanone
PubChem CID17494249
Molecular FormulaC20H22Cl2N2O4S
Molecular Weight457.38 g/mol
Exact Mass456.07
IUPAC Name2-(2,6-dichlorophenoxy)-1-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]ethanone
SMILESCc1ccc(S(=O)(=O)N2CCCN(C(=O)COc3c(Cl)cccc3Cl)CC2)cc1
InChIInChI=1S/C20H22Cl2N2O4S/c1-15-6-8-16(9-7-15)29(26,27)24-11-3-10-23(12-13-24)19(25)14-28-20-17(21)4-2-5-18(20)22/h2,4-9H,3,10-14H2,1H3
InChIKeyPFBOWEMELPQMPT-UHFFFAOYSA-N
XLogP3.60
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.38
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2,6-dichlorophenoxy)-1-pyrrolidin-1-ylethanone
CID 78765489
4-[2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-2-oxoethoxy]benzonitrile
CID 18120074
2-methoxy-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 9495897
2-(2-bromo-4-fluorophenoxy)-1-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]ethanone
CID 38838607
2-hydroxy-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 16769203
ethyl 4-(4-methylphenyl)sulfonyl-1,4-diazepane-1-carboxylate
CID 110799188
[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-pyrrolidin-1-ylmethanone
CID 849899
2-(2,6-dimethylphenoxy)-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone
CID 26181706
2-(2,3-dichlorophenoxy)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 34194223
1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone
CID 8640845
1-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-2-(3-methylphenoxy)ethanone
CID 26204258
2-(4-chlorophenoxy)-1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 1074719

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dichlorophenoxy)-1-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 2-(2,6-dichlorophenoxy)-1-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]ethanone (CID 17494249) is 2-(2,6-dichlorophenoxy)-1-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 2-(2,6-dichlorophenoxy)-1-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 2-(2,6-dichlorophenoxy)-1-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]ethanone is Cc1ccc(S(=O)(=O)N2CCCN(C(=O)COc3c(Cl)cccc3Cl)CC2)cc1.
What is the InChIKey of 2-(2,6-dichlorophenoxy)-1-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]ethanone?
The InChIKey is PFBOWEMELPQMPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22Cl2N2O4S/c1-15-6-8-16(9-7-15)29(26,27)24-11-3-10-23(12-13-24)19(25)14-28-20-17(21)4-2-5-18(20)22/h2,4-9H,3,10-14H2,1H3.
What are the key properties of 2-(2,6-dichlorophenoxy)-1-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]ethanone?
2-(2,6-dichlorophenoxy)-1-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]ethanone has a molecular weight of 457.38 g/mol, XLogP of 3.60, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dichlorophenoxy)-1-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 17494249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).