6,6-dimethyl-8-(4-methylsulfonylpiperazin-1-yl)-11-oxo-5H-benzo[b]carbazole-3-carbonitrile

C24H24N4O3S — CID 54586753

IUPAC6,6-dimethyl-8-(4-methylsulfonylpiperazin-1-yl)-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
SMILESCC1(C)c2cc(N3CCN(S(C)(=O)=O)CC3)ccc2C(=O)c2c1[nH]c1cc(C#N)ccc21
InChIInChI=1S/C24H24N4O3S/c1-24(2)19-13-16(27-8-10-28(11-9-27)32(3,30)31)5-7-17(19)22(29)21-18-6-4-15(14-25)12-20(18)26-23(21)24/h4-7,12-13,26H,8-11H2,1-3H3
InChIKeyKNNQVOYZNULLOT-UHFFFAOYSA-N
MW448.55 g/mol
LogP2.99
Rot. Bonds2

About 6,6-dimethyl-8-(4-methylsulfonylpiperazin-1-yl)-11-oxo-5H-benzo[b]carbazole-3-carbonitrile

6,6-dimethyl-8-(4-methylsulfonylpiperazin-1-yl)-11-oxo-5H-benzo[b]carbazole-3-carbonitrile (PubChem CID 54586753) has the molecular formula C24H24N4O3S and a molecular weight of 448.55 g/mol. Its IUPAC name is 6,6-dimethyl-8-(4-methylsulfonylpiperazin-1-yl)-11-oxo-5H-benzo[b]carbazole-3-carbonitrile.

Molecular Properties

Compound Name6,6-dimethyl-8-(4-methylsulfonylpiperazin-1-yl)-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
PubChem CID54586753
Molecular FormulaC24H24N4O3S
Molecular Weight448.55 g/mol
Exact Mass448.16
IUPAC Name6,6-dimethyl-8-(4-methylsulfonylpiperazin-1-yl)-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
SMILESCC1(C)c2cc(N3CCN(S(C)(=O)=O)CC3)ccc2C(=O)c2c1[nH]c1cc(C#N)ccc21
InChIInChI=1S/C24H24N4O3S/c1-24(2)19-13-16(27-8-10-28(11-9-27)32(3,30)31)5-7-17(19)22(29)21-18-6-4-15(14-25)12-20(18)26-23(21)24/h4-7,12-13,26H,8-11H2,1-3H3
InChIKeyKNNQVOYZNULLOT-UHFFFAOYSA-N
XLogP2.99
TPSA97.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6,6-dimethyl-8-(4-methylsulfonylpiperazin-1-yl)-11-oxo-5H-benzo[b]carbazole-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-8-(4-methylsulfonylpiperazin-1-yl)-11-oxo-5H-benzo[b]carbazole-3-carbonitrile?
The IUPAC name of 6,6-dimethyl-8-(4-methylsulfonylpiperazin-1-yl)-11-oxo-5H-benzo[b]carbazole-3-carbonitrile (CID 54586753) is 6,6-dimethyl-8-(4-methylsulfonylpiperazin-1-yl)-11-oxo-5H-benzo[b]carbazole-3-carbonitrile.
What is the SMILES notation for 6,6-dimethyl-8-(4-methylsulfonylpiperazin-1-yl)-11-oxo-5H-benzo[b]carbazole-3-carbonitrile?
The canonical SMILES for 6,6-dimethyl-8-(4-methylsulfonylpiperazin-1-yl)-11-oxo-5H-benzo[b]carbazole-3-carbonitrile is CC1(C)c2cc(N3CCN(S(C)(=O)=O)CC3)ccc2C(=O)c2c1[nH]c1cc(C#N)ccc21.
What is the InChIKey of 6,6-dimethyl-8-(4-methylsulfonylpiperazin-1-yl)-11-oxo-5H-benzo[b]carbazole-3-carbonitrile?
The InChIKey is KNNQVOYZNULLOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O3S/c1-24(2)19-13-16(27-8-10-28(11-9-27)32(3,30)31)5-7-17(19)22(29)21-18-6-4-15(14-25)12-20(18)26-23(21)24/h4-7,12-13,26H,8-11H2,1-3H3.
What are the key properties of 6,6-dimethyl-8-(4-methylsulfonylpiperazin-1-yl)-11-oxo-5H-benzo[b]carbazole-3-carbonitrile?
6,6-dimethyl-8-(4-methylsulfonylpiperazin-1-yl)-11-oxo-5H-benzo[b]carbazole-3-carbonitrile has a molecular weight of 448.55 g/mol, XLogP of 2.99, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-8-(4-methylsulfonylpiperazin-1-yl)-11-oxo-5H-benzo[b]carbazole-3-carbonitrile is sourced from PubChem (CID 54586753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).