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

C19H16Cl3NO4S — CID 58339381

IUPAC1-(4-chlorophenyl)sulfonyl-3-[(3,5-dichlorophenyl)methyl]azepane-2,6-dione
SMILESO=C1CCC(Cc2cc(Cl)cc(Cl)c2)C(=O)N(S(=O)(=O)c2ccc(Cl)cc2)C1
InChIInChI=1S/C19H16Cl3NO4S/c20-14-2-5-18(6-3-14)28(26,27)23-11-17(24)4-1-13(19(23)25)7-12-8-15(21)10-16(22)9-12/h2-3,5-6,8-10,13H,1,4,7,11H2
InChIKeyGTHFQLCIGXVDAQ-UHFFFAOYSA-N
MW460.77 g/mol
LogP4.39
Rot. Bonds4

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

1-(4-chlorophenyl)sulfonyl-3-[(3,5-dichlorophenyl)methyl]azepane-2,6-dione (PubChem CID 58339381) has the molecular formula C19H16Cl3NO4S and a molecular weight of 460.77 g/mol. Its IUPAC name is 1-(4-chlorophenyl)sulfonyl-3-[(3,5-dichlorophenyl)methyl]azepane-2,6-dione.

Molecular Properties

Compound Name1-(4-chlorophenyl)sulfonyl-3-[(3,5-dichlorophenyl)methyl]azepane-2,6-dione
PubChem CID58339381
Molecular FormulaC19H16Cl3NO4S
Molecular Weight460.77 g/mol
Exact Mass458.99
IUPAC Name1-(4-chlorophenyl)sulfonyl-3-[(3,5-dichlorophenyl)methyl]azepane-2,6-dione
SMILESO=C1CCC(Cc2cc(Cl)cc(Cl)c2)C(=O)N(S(=O)(=O)c2ccc(Cl)cc2)C1
InChIInChI=1S/C19H16Cl3NO4S/c20-14-2-5-18(6-3-14)28(26,27)23-11-17(24)4-1-13(19(23)25)7-12-8-15(21)10-16(22)9-12/h2-3,5-6,8-10,13H,1,4,7,11H2
InChIKeyGTHFQLCIGXVDAQ-UHFFFAOYSA-N
XLogP4.39
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.77
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-chlorophenyl)sulfonyl-3-(naphthalen-2-ylmethyl)azepane-2,6-dione
CID 58339163
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
1-(3-amino-4-chlorophenyl)sulfonyl-3-[(5-chloro-2-methoxyphenyl)methyl]azepane-2,6-dione
CID 58339278
2-chloro-5-[3-[(5-chloro-2-methoxyphenyl)methyl]-2,6-dioxoazepan-1-yl]sulfonylbenzoic acid
CID 58339387
2-[6-benzyl-4-(4-chlorophenyl)sulfonyl-2,5-dioxo-1,4-diazepan-1-yl]-3,3-dimethylbutanoic acid
CID 66935369
1-(4-chlorophenyl)sulfonyl-3-cyclopropylazetidine
CID 154870443
1-(4-chlorophenyl)sulfonyl-2H-indol-3-one
CID 172633432
1,3-bis[(4-chlorophenyl)sulfonyl]pyrrolidine
CID 90587928
4-(4-chlorophenyl)sulfonyl-1,3-dihydroquinoxalin-2-one
CID 1093239
3-(bromomethyl)-1-(4-chlorophenyl)sulfonylpyrrolidine
CID 80675042
(2S,6R)-1-(4-chlorophenyl)sulfonyl-2,6-diethylpiperidin-4-one
CID 59342378

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)sulfonyl-3-[(3,5-dichlorophenyl)methyl]azepane-2,6-dione?
The IUPAC name of 1-(4-chlorophenyl)sulfonyl-3-[(3,5-dichlorophenyl)methyl]azepane-2,6-dione (CID 58339381) is 1-(4-chlorophenyl)sulfonyl-3-[(3,5-dichlorophenyl)methyl]azepane-2,6-dione.
What is the SMILES notation for 1-(4-chlorophenyl)sulfonyl-3-[(3,5-dichlorophenyl)methyl]azepane-2,6-dione?
The canonical SMILES for 1-(4-chlorophenyl)sulfonyl-3-[(3,5-dichlorophenyl)methyl]azepane-2,6-dione is O=C1CCC(Cc2cc(Cl)cc(Cl)c2)C(=O)N(S(=O)(=O)c2ccc(Cl)cc2)C1.
What is the InChIKey of 1-(4-chlorophenyl)sulfonyl-3-[(3,5-dichlorophenyl)methyl]azepane-2,6-dione?
The InChIKey is GTHFQLCIGXVDAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl3NO4S/c20-14-2-5-18(6-3-14)28(26,27)23-11-17(24)4-1-13(19(23)25)7-12-8-15(21)10-16(22)9-12/h2-3,5-6,8-10,13H,1,4,7,11H2.
What are the key properties of 1-(4-chlorophenyl)sulfonyl-3-[(3,5-dichlorophenyl)methyl]azepane-2,6-dione?
1-(4-chlorophenyl)sulfonyl-3-[(3,5-dichlorophenyl)methyl]azepane-2,6-dione has a molecular weight of 460.77 g/mol, XLogP of 4.39, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)sulfonyl-3-[(3,5-dichlorophenyl)methyl]azepane-2,6-dione is sourced from PubChem (CID 58339381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).