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

C27H30BrN3O5S — CID 66834745

IUPAC3-bromo-6,6-dimethyl-8-[2-oxo-2-(4-propan-2-ylsulfonylpiperazin-1-yl)ethoxy]-5H-benzo[b]carbazol-11-one
SMILESCC(C)S(=O)(=O)N1CCN(C(=O)COc2ccc3c(c2)C(C)(C)c2[nH]c4cc(Br)ccc4c2C3=O)CC1
InChIInChI=1S/C27H30BrN3O5S/c1-16(2)37(34,35)31-11-9-30(10-12-31)23(32)15-36-18-6-8-19-21(14-18)27(3,4)26-24(25(19)33)20-7-5-17(28)13-22(20)29-26/h5-8,13-14,16,29H,9-12,15H2,1-4H3
InChIKeyIJRAFUDDWUMLEF-UHFFFAOYSA-N
MW588.52 g/mol
LogP4.06
Rot. Bonds5

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

3-bromo-6,6-dimethyl-8-[2-oxo-2-(4-propan-2-ylsulfonylpiperazin-1-yl)ethoxy]-5H-benzo[b]carbazol-11-one (PubChem CID 66834745) 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-propan-2-ylsulfonylpiperazin-1-yl)ethoxy]-5H-benzo[b]carbazol-11-one.

Molecular Properties

Compound Name3-bromo-6,6-dimethyl-8-[2-oxo-2-(4-propan-2-ylsulfonylpiperazin-1-yl)ethoxy]-5H-benzo[b]carbazol-11-one
PubChem CID66834745
Molecular FormulaC27H30BrN3O5S
Molecular Weight588.52 g/mol
Exact Mass587.11
IUPAC Name3-bromo-6,6-dimethyl-8-[2-oxo-2-(4-propan-2-ylsulfonylpiperazin-1-yl)ethoxy]-5H-benzo[b]carbazol-11-one
SMILESCC(C)S(=O)(=O)N1CCN(C(=O)COc2ccc3c(c2)C(C)(C)c2[nH]c4cc(Br)ccc4c2C3=O)CC1
InChIInChI=1S/C27H30BrN3O5S/c1-16(2)37(34,35)31-11-9-30(10-12-31)23(32)15-36-18-6-8-19-21(14-18)27(3,4)26-24(25(19)33)20-7-5-17(28)13-22(20)29-26/h5-8,13-14,16,29H,9-12,15H2,1-4H3
InChIKeyIJRAFUDDWUMLEF-UHFFFAOYSA-N
XLogP4.06
TPSA99.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-6,6-dimethyl-8-[2-oxo-2-(4-propan-2-ylsulfonylpiperazin-1-yl)ethoxy]-5H-benzo[b]carbazol-11-one?
The IUPAC name of 3-bromo-6,6-dimethyl-8-[2-oxo-2-(4-propan-2-ylsulfonylpiperazin-1-yl)ethoxy]-5H-benzo[b]carbazol-11-one (CID 66834745) is 3-bromo-6,6-dimethyl-8-[2-oxo-2-(4-propan-2-ylsulfonylpiperazin-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-propan-2-ylsulfonylpiperazin-1-yl)ethoxy]-5H-benzo[b]carbazol-11-one?
The canonical SMILES for 3-bromo-6,6-dimethyl-8-[2-oxo-2-(4-propan-2-ylsulfonylpiperazin-1-yl)ethoxy]-5H-benzo[b]carbazol-11-one is CC(C)S(=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-propan-2-ylsulfonylpiperazin-1-yl)ethoxy]-5H-benzo[b]carbazol-11-one?
The InChIKey is IJRAFUDDWUMLEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30BrN3O5S/c1-16(2)37(34,35)31-11-9-30(10-12-31)23(32)15-36-18-6-8-19-21(14-18)27(3,4)26-24(25(19)33)20-7-5-17(28)13-22(20)29-26/h5-8,13-14,16,29H,9-12,15H2,1-4H3.
What are the key properties of 3-bromo-6,6-dimethyl-8-[2-oxo-2-(4-propan-2-ylsulfonylpiperazin-1-yl)ethoxy]-5H-benzo[b]carbazol-11-one?
3-bromo-6,6-dimethyl-8-[2-oxo-2-(4-propan-2-ylsulfonylpiperazin-1-yl)ethoxy]-5H-benzo[b]carbazol-11-one has a molecular weight of 588.52 g/mol, XLogP of 4.06, 5 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-propan-2-ylsulfonylpiperazin-1-yl)ethoxy]-5H-benzo[b]carbazol-11-one is sourced from PubChem (CID 66834745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).