3-bromo-6,6-dimethyl-8-[2-oxo-2-(4-propylsulfonylpiperazin-1-yl)ethoxy]-5H-benzo[b]carbazol-11-one

C27H30BrN3O5S — CID 66834746

IUPAC3-bromo-6,6-dimethyl-8-[2-oxo-2-(4-propylsulfonylpiperazin-1-yl)ethoxy]-5H-benzo[b]carbazol-11-one
SMILESCCCS(=O)(=O)N1CCN(C(=O)COc2ccc3c(c2)C(C)(C)c2[nH]c4cc(Br)ccc4c2C3=O)CC1
InChIInChI=1S/C27H30BrN3O5S/c1-4-13-37(34,35)31-11-9-30(10-12-31)23(32)16-36-18-6-8-19-21(15-18)27(2,3)26-24(25(19)33)20-7-5-17(28)14-22(20)29-26/h5-8,14-15,29H,4,9-13,16H2,1-3H3
InChIKeyFVIRJSJJQXEZHA-UHFFFAOYSA-N
MW588.52 g/mol
LogP4.06
Rot. Bonds6

About 3-bromo-6,6-dimethyl-8-[2-oxo-2-(4-propylsulfonylpiperazin-1-yl)ethoxy]-5H-benzo[b]carbazol-11-one

3-bromo-6,6-dimethyl-8-[2-oxo-2-(4-propylsulfonylpiperazin-1-yl)ethoxy]-5H-benzo[b]carbazol-11-one (PubChem CID 66834746) has the molecular formula C27H30BrN3O5S and a molecular weight of 588.52 g/mol. Its IUPAC name is 3-bromo-6,6-dimethyl-8-[2-oxo-2-(4-propylsulfonylpiperazin-1-yl)ethoxy]-5H-benzo[b]carbazol-11-one.

Molecular Properties

Compound Name3-bromo-6,6-dimethyl-8-[2-oxo-2-(4-propylsulfonylpiperazin-1-yl)ethoxy]-5H-benzo[b]carbazol-11-one
PubChem CID66834746
Molecular FormulaC27H30BrN3O5S
Molecular Weight588.52 g/mol
Exact Mass587.11
IUPAC Name3-bromo-6,6-dimethyl-8-[2-oxo-2-(4-propylsulfonylpiperazin-1-yl)ethoxy]-5H-benzo[b]carbazol-11-one
SMILESCCCS(=O)(=O)N1CCN(C(=O)COc2ccc3c(c2)C(C)(C)c2[nH]c4cc(Br)ccc4c2C3=O)CC1
InChIInChI=1S/C27H30BrN3O5S/c1-4-13-37(34,35)31-11-9-30(10-12-31)23(32)16-36-18-6-8-19-21(15-18)27(2,3)26-24(25(19)33)20-7-5-17(28)14-22(20)29-26/h5-8,14-15,29H,4,9-13,16H2,1-3H3
InChIKeyFVIRJSJJQXEZHA-UHFFFAOYSA-N
XLogP4.06
TPSA99.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.52
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-bromo-6,6-dimethyl-8-[2-oxo-2-(4-propylsulfonylpiperazin-1-yl)ethoxy]-5H-benzo[b]carbazol-11-one with MolForge

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Related Compounds

tert-butyl 4-[2-[(3-methanimidoyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)oxy]acetyl]piperazine-1-carboxylate
CID 167192862
4-[(3-bromo-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)oxy]piperidine-1-carboxylic acid
CID 118658648
ethyl 2-[(3-amino-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)oxy]acetate
CID 70194810
3-bromo-6,6-dimethyl-8-[[1-(1-methylazetidin-3-yl)piperidin-4-yl]methoxy]-5H-benzo[b]carbazol-11-one
CID 118670084
2-(4-methoxyphenoxy)-1-(4-propylsulfonylpiperazin-1-yl)ethanone
CID 1151700
3-bromo-9-ethyl-8-hydroxy-6,6-dimethyl-5H-benzo[b]carbazol-11-one
CID 166070496
2-(4-chlorophenoxy)-1-(4-propylsulfonyl-1,4-diazepan-1-yl)ethanone
CID 110798767
2-phenoxy-1-(4-propylsulfonyl-1,4-diazepan-1-yl)ethanone
CID 110798756
4-[2-(6,6-dimethyl-11-oxonaphtho[3,2-b][1]benzofuran-8-yl)oxyacetyl]piperazine-1-carboxylic acid
CID 140676091
N-[2-[(3-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)oxy]ethyl]acetamide
CID 54586751
1-(4-acetylpiperazin-1-yl)-2-(6-bromonaphthalen-2-yl)oxyethanone
CID 51142094
8-(2,3-dihydroxypropoxy)-6,6-dimethyl-3-(1,3-thiazol-5-yl)-5H-benzo[b]carbazol-11-one
CID 66835077

Frequently Asked Questions

What is the IUPAC name of 3-bromo-6,6-dimethyl-8-[2-oxo-2-(4-propylsulfonylpiperazin-1-yl)ethoxy]-5H-benzo[b]carbazol-11-one?
The IUPAC name of 3-bromo-6,6-dimethyl-8-[2-oxo-2-(4-propylsulfonylpiperazin-1-yl)ethoxy]-5H-benzo[b]carbazol-11-one (CID 66834746) is 3-bromo-6,6-dimethyl-8-[2-oxo-2-(4-propylsulfonylpiperazin-1-yl)ethoxy]-5H-benzo[b]carbazol-11-one.
What is the SMILES notation for 3-bromo-6,6-dimethyl-8-[2-oxo-2-(4-propylsulfonylpiperazin-1-yl)ethoxy]-5H-benzo[b]carbazol-11-one?
The canonical SMILES for 3-bromo-6,6-dimethyl-8-[2-oxo-2-(4-propylsulfonylpiperazin-1-yl)ethoxy]-5H-benzo[b]carbazol-11-one is CCCS(=O)(=O)N1CCN(C(=O)COc2ccc3c(c2)C(C)(C)c2[nH]c4cc(Br)ccc4c2C3=O)CC1.
What is the InChIKey of 3-bromo-6,6-dimethyl-8-[2-oxo-2-(4-propylsulfonylpiperazin-1-yl)ethoxy]-5H-benzo[b]carbazol-11-one?
The InChIKey is FVIRJSJJQXEZHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30BrN3O5S/c1-4-13-37(34,35)31-11-9-30(10-12-31)23(32)16-36-18-6-8-19-21(15-18)27(2,3)26-24(25(19)33)20-7-5-17(28)14-22(20)29-26/h5-8,14-15,29H,4,9-13,16H2,1-3H3.
What are the key properties of 3-bromo-6,6-dimethyl-8-[2-oxo-2-(4-propylsulfonylpiperazin-1-yl)ethoxy]-5H-benzo[b]carbazol-11-one?
3-bromo-6,6-dimethyl-8-[2-oxo-2-(4-propylsulfonylpiperazin-1-yl)ethoxy]-5H-benzo[b]carbazol-11-one has a molecular weight of 588.52 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-6,6-dimethyl-8-[2-oxo-2-(4-propylsulfonylpiperazin-1-yl)ethoxy]-5H-benzo[b]carbazol-11-one is sourced from PubChem (CID 66834746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).