1-(4-chlorophenyl)sulfonyl-3-[[2-(methoxymethoxy)-5-methylphenyl]methyl]azepane-2,6-dione

C22H24ClNO6S — CID 58339367

IUPAC1-(4-chlorophenyl)sulfonyl-3-[[2-(methoxymethoxy)-5-methylphenyl]methyl]azepane-2,6-dione
SMILESCOCOc1ccc(C)cc1CC1CCC(=O)CN(S(=O)(=O)c2ccc(Cl)cc2)C1=O
InChIInChI=1S/C22H24ClNO6S/c1-15-3-10-21(30-14-29-2)17(11-15)12-16-4-7-19(25)13-24(22(16)26)31(27,28)20-8-5-18(23)6-9-20/h3,5-6,8-11,16H,4,7,12-14H2,1-2H3
InChIKeyAOWKJNJYWAYCTK-UHFFFAOYSA-N
MW465.96 g/mol
LogP3.37
Rot. Bonds7

About 1-(4-chlorophenyl)sulfonyl-3-[[2-(methoxymethoxy)-5-methylphenyl]methyl]azepane-2,6-dione

1-(4-chlorophenyl)sulfonyl-3-[[2-(methoxymethoxy)-5-methylphenyl]methyl]azepane-2,6-dione (PubChem CID 58339367) has the molecular formula C22H24ClNO6S and a molecular weight of 465.96 g/mol. Its IUPAC name is 1-(4-chlorophenyl)sulfonyl-3-[[2-(methoxymethoxy)-5-methylphenyl]methyl]azepane-2,6-dione.

Molecular Properties

Compound Name1-(4-chlorophenyl)sulfonyl-3-[[2-(methoxymethoxy)-5-methylphenyl]methyl]azepane-2,6-dione
PubChem CID58339367
Molecular FormulaC22H24ClNO6S
Molecular Weight465.96 g/mol
Exact Mass465.10
IUPAC Name1-(4-chlorophenyl)sulfonyl-3-[[2-(methoxymethoxy)-5-methylphenyl]methyl]azepane-2,6-dione
SMILESCOCOc1ccc(C)cc1CC1CCC(=O)CN(S(=O)(=O)c2ccc(Cl)cc2)C1=O
InChIInChI=1S/C22H24ClNO6S/c1-15-3-10-21(30-14-29-2)17(11-15)12-16-4-7-19(25)13-24(22(16)26)31(27,28)20-8-5-18(23)6-9-20/h3,5-6,8-11,16H,4,7,12-14H2,1-2H3
InChIKeyAOWKJNJYWAYCTK-UHFFFAOYSA-N
XLogP3.37
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.96
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-[4-chloro-2-[[1-(4-chlorophenyl)sulfonyl-2,6-dioxoazepan-3-yl]methyl]phenoxy]acetic acid
CID 58339399
3-[(5-fluoro-2-methoxyphenyl)methyl]-1-(4-methylphenyl)sulfonylazepane-2,6-dione
CID 58339425
1-(3-amino-4-chlorophenyl)sulfonyl-3-[(5-chloro-2-methoxyphenyl)methyl]azepane-2,6-dione
CID 58339278
1-(4-chlorophenyl)sulfonyl-3-[(3,5-dichlorophenyl)methyl]azepane-2,6-dione
CID 58339381
2-chloro-5-[3-[(5-chloro-2-methoxyphenyl)methyl]-2,6-dioxoazepan-1-yl]sulfonylbenzoic acid
CID 58339387
1-(4-chlorophenyl)sulfonyl-3-(naphthalen-2-ylmethyl)azepane-2,6-dione
CID 58339163
6-[(5-chloro-2-methoxyphenyl)methyl]-4-[4-(1H-pyrazol-5-yl)phenyl]sulfonyl-1,4-diazepane-2,5-dione;hydrochloride
CID 66935524
2-(chloromethyl)-1-(methoxymethoxy)-4-methylbenzene
CID 65364631
1-[2-(2,4-dichlorophenoxy)ethyl]-4-(4-methylphenyl)sulfonylpiperazine
CID 17358154
N-[[5-chloro-2-(methoxymethoxy)phenyl]methyl]cyclopropanamine
CID 65365706
3-[(5-chloro-2-methoxyphenyl)methyl]-1-[2-[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]acetyl]azepane-2,6-dione
CID 58339215
(3R,6S)-3-[(5-chloro-2-methoxyphenyl)methyl]-5-(4-chlorophenyl)sulfonyl-6-methyl-1-azabicyclo[3.2.0]heptane-4,7-dione
CID 66935170

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)sulfonyl-3-[[2-(methoxymethoxy)-5-methylphenyl]methyl]azepane-2,6-dione?
The IUPAC name of 1-(4-chlorophenyl)sulfonyl-3-[[2-(methoxymethoxy)-5-methylphenyl]methyl]azepane-2,6-dione (CID 58339367) is 1-(4-chlorophenyl)sulfonyl-3-[[2-(methoxymethoxy)-5-methylphenyl]methyl]azepane-2,6-dione.
What is the SMILES notation for 1-(4-chlorophenyl)sulfonyl-3-[[2-(methoxymethoxy)-5-methylphenyl]methyl]azepane-2,6-dione?
The canonical SMILES for 1-(4-chlorophenyl)sulfonyl-3-[[2-(methoxymethoxy)-5-methylphenyl]methyl]azepane-2,6-dione is COCOc1ccc(C)cc1CC1CCC(=O)CN(S(=O)(=O)c2ccc(Cl)cc2)C1=O.
What is the InChIKey of 1-(4-chlorophenyl)sulfonyl-3-[[2-(methoxymethoxy)-5-methylphenyl]methyl]azepane-2,6-dione?
The InChIKey is AOWKJNJYWAYCTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClNO6S/c1-15-3-10-21(30-14-29-2)17(11-15)12-16-4-7-19(25)13-24(22(16)26)31(27,28)20-8-5-18(23)6-9-20/h3,5-6,8-11,16H,4,7,12-14H2,1-2H3.
What are the key properties of 1-(4-chlorophenyl)sulfonyl-3-[[2-(methoxymethoxy)-5-methylphenyl]methyl]azepane-2,6-dione?
1-(4-chlorophenyl)sulfonyl-3-[[2-(methoxymethoxy)-5-methylphenyl]methyl]azepane-2,6-dione has a molecular weight of 465.96 g/mol, XLogP of 3.37, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)sulfonyl-3-[[2-(methoxymethoxy)-5-methylphenyl]methyl]azepane-2,6-dione is sourced from PubChem (CID 58339367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).