6,6-dimethyl-9-(4-methylpiperazin-1-yl)sulfonyl-8-(oxan-4-yloxy)-11-oxo-5H-benzo[b]carbazole-3-carbonitrile

C29H32N4O5S — CID 66833901

IUPAC6,6-dimethyl-9-(4-methylpiperazin-1-yl)sulfonyl-8-(oxan-4-yloxy)-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
SMILESCN1CCN(S(=O)(=O)c2cc3c(cc2OC2CCOCC2)C(C)(C)c2[nH]c4cc(C#N)ccc4c2C3=O)CC1
InChIInChI=1S/C29H32N4O5S/c1-29(2)22-16-24(38-19-6-12-37-13-7-19)25(39(35,36)33-10-8-32(3)9-11-33)15-21(22)27(34)26-20-5-4-18(17-30)14-23(20)31-28(26)29/h4-5,14-16,19,31H,6-13H2,1-3H3
InChIKeyQIGAXHUAWLXFHA-UHFFFAOYSA-N
MW548.67 g/mol
LogP3.40
Rot. Bonds4

About 6,6-dimethyl-9-(4-methylpiperazin-1-yl)sulfonyl-8-(oxan-4-yloxy)-11-oxo-5H-benzo[b]carbazole-3-carbonitrile

6,6-dimethyl-9-(4-methylpiperazin-1-yl)sulfonyl-8-(oxan-4-yloxy)-11-oxo-5H-benzo[b]carbazole-3-carbonitrile (PubChem CID 66833901) has the molecular formula C29H32N4O5S and a molecular weight of 548.67 g/mol. Its IUPAC name is 6,6-dimethyl-9-(4-methylpiperazin-1-yl)sulfonyl-8-(oxan-4-yloxy)-11-oxo-5H-benzo[b]carbazole-3-carbonitrile.

Molecular Properties

Compound Name6,6-dimethyl-9-(4-methylpiperazin-1-yl)sulfonyl-8-(oxan-4-yloxy)-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
PubChem CID66833901
Molecular FormulaC29H32N4O5S
Molecular Weight548.67 g/mol
Exact Mass548.21
IUPAC Name6,6-dimethyl-9-(4-methylpiperazin-1-yl)sulfonyl-8-(oxan-4-yloxy)-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
SMILESCN1CCN(S(=O)(=O)c2cc3c(cc2OC2CCOCC2)C(C)(C)c2[nH]c4cc(C#N)ccc4c2C3=O)CC1
InChIInChI=1S/C29H32N4O5S/c1-29(2)22-16-24(38-19-6-12-37-13-7-19)25(39(35,36)33-10-8-32(3)9-11-33)15-21(22)27(34)26-20-5-4-18(17-30)14-23(20)31-28(26)29/h4-5,14-16,19,31H,6-13H2,1-3H3
InChIKeyQIGAXHUAWLXFHA-UHFFFAOYSA-N
XLogP3.40
TPSA115.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.67
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-9-(4-methylpiperazin-1-yl)sulfonyl-8-(oxan-4-yloxy)-11-oxo-5H-benzo[b]carbazole-3-carbonitrile?
The IUPAC name of 6,6-dimethyl-9-(4-methylpiperazin-1-yl)sulfonyl-8-(oxan-4-yloxy)-11-oxo-5H-benzo[b]carbazole-3-carbonitrile (CID 66833901) is 6,6-dimethyl-9-(4-methylpiperazin-1-yl)sulfonyl-8-(oxan-4-yloxy)-11-oxo-5H-benzo[b]carbazole-3-carbonitrile.
What is the SMILES notation for 6,6-dimethyl-9-(4-methylpiperazin-1-yl)sulfonyl-8-(oxan-4-yloxy)-11-oxo-5H-benzo[b]carbazole-3-carbonitrile?
The canonical SMILES for 6,6-dimethyl-9-(4-methylpiperazin-1-yl)sulfonyl-8-(oxan-4-yloxy)-11-oxo-5H-benzo[b]carbazole-3-carbonitrile is CN1CCN(S(=O)(=O)c2cc3c(cc2OC2CCOCC2)C(C)(C)c2[nH]c4cc(C#N)ccc4c2C3=O)CC1.
What is the InChIKey of 6,6-dimethyl-9-(4-methylpiperazin-1-yl)sulfonyl-8-(oxan-4-yloxy)-11-oxo-5H-benzo[b]carbazole-3-carbonitrile?
The InChIKey is QIGAXHUAWLXFHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O5S/c1-29(2)22-16-24(38-19-6-12-37-13-7-19)25(39(35,36)33-10-8-32(3)9-11-33)15-21(22)27(34)26-20-5-4-18(17-30)14-23(20)31-28(26)29/h4-5,14-16,19,31H,6-13H2,1-3H3.
What are the key properties of 6,6-dimethyl-9-(4-methylpiperazin-1-yl)sulfonyl-8-(oxan-4-yloxy)-11-oxo-5H-benzo[b]carbazole-3-carbonitrile?
6,6-dimethyl-9-(4-methylpiperazin-1-yl)sulfonyl-8-(oxan-4-yloxy)-11-oxo-5H-benzo[b]carbazole-3-carbonitrile has a molecular weight of 548.67 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-9-(4-methylpiperazin-1-yl)sulfonyl-8-(oxan-4-yloxy)-11-oxo-5H-benzo[b]carbazole-3-carbonitrile is sourced from PubChem (CID 66833901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).