1-(3-amino-4-chlorophenyl)sulfonyl-3-[(5-chloro-2-methoxyphenyl)methyl]azepane-2,6-dione

C20H20Cl2N2O5S — CID 58339278

IUPAC1-(3-amino-4-chlorophenyl)sulfonyl-3-[(5-chloro-2-methoxyphenyl)methyl]azepane-2,6-dione
SMILESCOc1ccc(Cl)cc1CC1CCC(=O)CN(S(=O)(=O)c2ccc(Cl)c(N)c2)C1=O
InChIInChI=1S/C20H20Cl2N2O5S/c1-29-19-7-3-14(21)9-13(19)8-12-2-4-15(25)11-24(20(12)26)30(27,28)16-5-6-17(22)18(23)10-16/h3,5-7,9-10,12H,2,4,8,11,23H2,1H3
InChIKeyBLHXXTSFKOLDRQ-UHFFFAOYSA-N
MW471.36 g/mol
LogP3.32
Rot. Bonds5

About 1-(3-amino-4-chlorophenyl)sulfonyl-3-[(5-chloro-2-methoxyphenyl)methyl]azepane-2,6-dione

1-(3-amino-4-chlorophenyl)sulfonyl-3-[(5-chloro-2-methoxyphenyl)methyl]azepane-2,6-dione (PubChem CID 58339278) has the molecular formula C20H20Cl2N2O5S and a molecular weight of 471.36 g/mol. Its IUPAC name is 1-(3-amino-4-chlorophenyl)sulfonyl-3-[(5-chloro-2-methoxyphenyl)methyl]azepane-2,6-dione.

Molecular Properties

Compound Name1-(3-amino-4-chlorophenyl)sulfonyl-3-[(5-chloro-2-methoxyphenyl)methyl]azepane-2,6-dione
PubChem CID58339278
Molecular FormulaC20H20Cl2N2O5S
Molecular Weight471.36 g/mol
Exact Mass470.05
IUPAC Name1-(3-amino-4-chlorophenyl)sulfonyl-3-[(5-chloro-2-methoxyphenyl)methyl]azepane-2,6-dione
SMILESCOc1ccc(Cl)cc1CC1CCC(=O)CN(S(=O)(=O)c2ccc(Cl)c(N)c2)C1=O
InChIInChI=1S/C20H20Cl2N2O5S/c1-29-19-7-3-14(21)9-13(19)8-12-2-4-15(25)11-24(20(12)26)30(27,28)16-5-6-17(22)18(23)10-16/h3,5-7,9-10,12H,2,4,8,11,23H2,1H3
InChIKeyBLHXXTSFKOLDRQ-UHFFFAOYSA-N
XLogP3.32
TPSA106.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.36
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-chloro-5-[3-[(5-chloro-2-methoxyphenyl)methyl]-2,6-dioxoazepan-1-yl]sulfonylbenzoic acid
CID 58339387
3-[(5-fluoro-2-methoxyphenyl)methyl]-1-(4-methylphenyl)sulfonylazepane-2,6-dione
CID 58339425
2-[4-chloro-2-[[1-(4-chlorophenyl)sulfonyl-2,6-dioxoazepan-3-yl]methyl]phenoxy]acetic acid
CID 58339399
1-(4-chlorophenyl)sulfonyl-3-[[2-(methoxymethoxy)-5-methylphenyl]methyl]azepane-2,6-dione
CID 58339367
4-[4-amino-3-(piperazine-1-carbonyl)phenyl]sulfonyl-6-[(5-chloro-2-methoxyphenyl)methyl]-1,4-diazepane-2,5-dione
CID 67969005
1-(4-chlorophenyl)sulfonyl-3-[(3,5-dichlorophenyl)methyl]azepane-2,6-dione
CID 58339381
6-[(5-chloro-2-methoxyphenyl)methyl]-4-[4-(1H-pyrazol-5-yl)phenyl]sulfonyl-1,4-diazepane-2,5-dione;hydrochloride
CID 66935524
1-(4-chlorophenyl)sulfonyl-3-(naphthalen-2-ylmethyl)azepane-2,6-dione
CID 58339163
3-[(5-chloro-2-methoxyphenyl)methyl]-1-[2-[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]acetyl]azepane-2,6-dione
CID 58339215
(2S)-4-[3-[(5-chloro-2-methoxyphenyl)methyl]-2,6-dioxoazepan-1-yl]-2-methyl-4-oxo-N-phenylbutanamide
CID 58339407
3-[(5-chloro-2-methoxyphenyl)methyl]-1-[3-(3-oxo-1,2-oxazol-5-yl)pentanoyl]azepane-2,6-dione
CID 58339191
(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-(3-amino-4-chlorophenyl)sulfonyl-3-[(5-chloro-2-methoxyphenyl)methyl]azepane-2,6-dione?
The IUPAC name of 1-(3-amino-4-chlorophenyl)sulfonyl-3-[(5-chloro-2-methoxyphenyl)methyl]azepane-2,6-dione (CID 58339278) is 1-(3-amino-4-chlorophenyl)sulfonyl-3-[(5-chloro-2-methoxyphenyl)methyl]azepane-2,6-dione.
What is the SMILES notation for 1-(3-amino-4-chlorophenyl)sulfonyl-3-[(5-chloro-2-methoxyphenyl)methyl]azepane-2,6-dione?
The canonical SMILES for 1-(3-amino-4-chlorophenyl)sulfonyl-3-[(5-chloro-2-methoxyphenyl)methyl]azepane-2,6-dione is COc1ccc(Cl)cc1CC1CCC(=O)CN(S(=O)(=O)c2ccc(Cl)c(N)c2)C1=O.
What is the InChIKey of 1-(3-amino-4-chlorophenyl)sulfonyl-3-[(5-chloro-2-methoxyphenyl)methyl]azepane-2,6-dione?
The InChIKey is BLHXXTSFKOLDRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl2N2O5S/c1-29-19-7-3-14(21)9-13(19)8-12-2-4-15(25)11-24(20(12)26)30(27,28)16-5-6-17(22)18(23)10-16/h3,5-7,9-10,12H,2,4,8,11,23H2,1H3.
What are the key properties of 1-(3-amino-4-chlorophenyl)sulfonyl-3-[(5-chloro-2-methoxyphenyl)methyl]azepane-2,6-dione?
1-(3-amino-4-chlorophenyl)sulfonyl-3-[(5-chloro-2-methoxyphenyl)methyl]azepane-2,6-dione has a molecular weight of 471.36 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-4-chlorophenyl)sulfonyl-3-[(5-chloro-2-methoxyphenyl)methyl]azepane-2,6-dione is sourced from PubChem (CID 58339278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).