1-(3-bromophenyl)-4-(1,1-dioxo-7-phenyl-1,4-thiazepane-4-carbonyl)pyrrolidin-2-one

C22H23BrN2O4S — CID 121191811

IUPAC1-(3-bromophenyl)-4-(1,1-dioxo-7-phenyl-1,4-thiazepane-4-carbonyl)pyrrolidin-2-one
SMILESO=C(C1CC(=O)N(c2cccc(Br)c2)C1)N1CCC(c2ccccc2)S(=O)(=O)CC1
InChIInChI=1S/C22H23BrN2O4S/c23-18-7-4-8-19(14-18)25-15-17(13-21(25)26)22(27)24-10-9-20(30(28,29)12-11-24)16-5-2-1-3-6-16/h1-8,14,17,20H,9-13,15H2
InChIKeyOYKCDAIHQFJRFS-UHFFFAOYSA-N
MW491.41 g/mol
LogP3.19
Rot. Bonds3

About 1-(3-bromophenyl)-4-(1,1-dioxo-7-phenyl-1,4-thiazepane-4-carbonyl)pyrrolidin-2-one

1-(3-bromophenyl)-4-(1,1-dioxo-7-phenyl-1,4-thiazepane-4-carbonyl)pyrrolidin-2-one (PubChem CID 121191811) has the molecular formula C22H23BrN2O4S and a molecular weight of 491.41 g/mol. Its IUPAC name is 1-(3-bromophenyl)-4-(1,1-dioxo-7-phenyl-1,4-thiazepane-4-carbonyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-(3-bromophenyl)-4-(1,1-dioxo-7-phenyl-1,4-thiazepane-4-carbonyl)pyrrolidin-2-one
PubChem CID121191811
Molecular FormulaC22H23BrN2O4S
Molecular Weight491.41 g/mol
Exact Mass490.06
IUPAC Name1-(3-bromophenyl)-4-(1,1-dioxo-7-phenyl-1,4-thiazepane-4-carbonyl)pyrrolidin-2-one
SMILESO=C(C1CC(=O)N(c2cccc(Br)c2)C1)N1CCC(c2ccccc2)S(=O)(=O)CC1
InChIInChI=1S/C22H23BrN2O4S/c23-18-7-4-8-19(14-18)25-15-17(13-21(25)26)22(27)24-10-9-20(30(28,29)12-11-24)16-5-2-1-3-6-16/h1-8,14,17,20H,9-13,15H2
InChIKeyOYKCDAIHQFJRFS-UHFFFAOYSA-N
XLogP3.19
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.41
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepane-4-carbonyl)-1-phenylpyrrolidin-2-one
CID 121191465
1-(3-bromophenyl)-4-(4-cyclopentylpiperazine-1-carbonyl)pyrrolidin-2-one
CID 55575787
1-(3-bromophenyl)-4-(4-methyl-1,4-diazepane-1-carbonyl)pyrrolidin-2-one
CID 78851698
1-(3-bromophenyl)-4-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperidine-1-carbonyl]pyrrolidin-2-one
CID 71780411
1-(3-bromophenyl)-4-[4-(3-methylphenyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 46587894
1-(4-chlorophenyl)-4-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepane-4-carbonyl]pyrrolidin-2-one
CID 121192399
1-(3-bromophenyl)-4-[3-(4-chlorophenyl)azepane-1-carbonyl]pyrrolidin-2-one
CID 121146435
1-(3-bromophenyl)-4-[4-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]piperazine-1-carbonyl]pyrrolidin-2-one
CID 122336448
1-phenyl-4-(pyrrolidine-1-carbonyl)pyrrolidin-2-one
CID 2977525
1-(3-bromophenyl)-4-[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 90506600
1-[1-(3-bromophenyl)-5-oxopyrrolidine-3-carbonyl]-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-4-carboxamide
CID 90602043
4-[2-(aminomethyl)pyrrolidine-1-carbonyl]-1-(3-bromophenyl)pyrrolidin-2-one
CID 119633918

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-4-(1,1-dioxo-7-phenyl-1,4-thiazepane-4-carbonyl)pyrrolidin-2-one?
The IUPAC name of 1-(3-bromophenyl)-4-(1,1-dioxo-7-phenyl-1,4-thiazepane-4-carbonyl)pyrrolidin-2-one (CID 121191811) is 1-(3-bromophenyl)-4-(1,1-dioxo-7-phenyl-1,4-thiazepane-4-carbonyl)pyrrolidin-2-one.
What is the SMILES notation for 1-(3-bromophenyl)-4-(1,1-dioxo-7-phenyl-1,4-thiazepane-4-carbonyl)pyrrolidin-2-one?
The canonical SMILES for 1-(3-bromophenyl)-4-(1,1-dioxo-7-phenyl-1,4-thiazepane-4-carbonyl)pyrrolidin-2-one is O=C(C1CC(=O)N(c2cccc(Br)c2)C1)N1CCC(c2ccccc2)S(=O)(=O)CC1.
What is the InChIKey of 1-(3-bromophenyl)-4-(1,1-dioxo-7-phenyl-1,4-thiazepane-4-carbonyl)pyrrolidin-2-one?
The InChIKey is OYKCDAIHQFJRFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrN2O4S/c23-18-7-4-8-19(14-18)25-15-17(13-21(25)26)22(27)24-10-9-20(30(28,29)12-11-24)16-5-2-1-3-6-16/h1-8,14,17,20H,9-13,15H2.
What are the key properties of 1-(3-bromophenyl)-4-(1,1-dioxo-7-phenyl-1,4-thiazepane-4-carbonyl)pyrrolidin-2-one?
1-(3-bromophenyl)-4-(1,1-dioxo-7-phenyl-1,4-thiazepane-4-carbonyl)pyrrolidin-2-one has a molecular weight of 491.41 g/mol, XLogP of 3.19, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-4-(1,1-dioxo-7-phenyl-1,4-thiazepane-4-carbonyl)pyrrolidin-2-one is sourced from PubChem (CID 121191811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).