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

C25H26N4O4S — CID 66834612

IUPAC8-methoxy-6,6-dimethyl-9-(4-methylpiperazin-1-yl)sulfonyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
SMILESCOc1cc2c(cc1S(=O)(=O)N1CCN(C)CC1)C(=O)c1c([nH]c3cc(C#N)ccc13)C2(C)C
InChIInChI=1S/C25H26N4O4S/c1-25(2)18-13-20(33-4)21(34(31,32)29-9-7-28(3)8-10-29)12-17(18)23(30)22-16-6-5-15(14-26)11-19(16)27-24(22)25/h5-6,11-13,27H,7-10H2,1-4H3
InChIKeyMZOHPZITQPTZOI-UHFFFAOYSA-N
MW478.57 g/mol
LogP2.85
Rot. Bonds3

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

8-methoxy-6,6-dimethyl-9-(4-methylpiperazin-1-yl)sulfonyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile (PubChem CID 66834612) has the molecular formula C25H26N4O4S and a molecular weight of 478.57 g/mol. Its IUPAC name is 8-methoxy-6,6-dimethyl-9-(4-methylpiperazin-1-yl)sulfonyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile.

Molecular Properties

Compound Name8-methoxy-6,6-dimethyl-9-(4-methylpiperazin-1-yl)sulfonyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
PubChem CID66834612
Molecular FormulaC25H26N4O4S
Molecular Weight478.57 g/mol
Exact Mass478.17
IUPAC Name8-methoxy-6,6-dimethyl-9-(4-methylpiperazin-1-yl)sulfonyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
SMILESCOc1cc2c(cc1S(=O)(=O)N1CCN(C)CC1)C(=O)c1c([nH]c3cc(C#N)ccc13)C2(C)C
InChIInChI=1S/C25H26N4O4S/c1-25(2)18-13-20(33-4)21(34(31,32)29-9-7-28(3)8-10-29)12-17(18)23(30)22-16-6-5-15(14-26)11-19(16)27-24(22)25/h5-6,11-13,27H,7-10H2,1-4H3
InChIKeyMZOHPZITQPTZOI-UHFFFAOYSA-N
XLogP2.85
TPSA106.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.57
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

CID 54580867
CID 54580867
CID 54584815
CID 54584815
CID 49804871
CID 49804871
CID 66833792
CID 66833792
CID 66833850
CID 66833850
CID 66833886
CID 66833886
CID 66833909
CID 66833909
CID 66833932
CID 66833932
CID 66833980
CID 66833980
CID 66833998
CID 66833998
CID 66834093
CID 66834093
CID 66834119
CID 66834119

Frequently Asked Questions

What is the IUPAC name of 8-methoxy-6,6-dimethyl-9-(4-methylpiperazin-1-yl)sulfonyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile?
The IUPAC name of 8-methoxy-6,6-dimethyl-9-(4-methylpiperazin-1-yl)sulfonyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile (CID 66834612) is 8-methoxy-6,6-dimethyl-9-(4-methylpiperazin-1-yl)sulfonyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile.
What is the SMILES notation for 8-methoxy-6,6-dimethyl-9-(4-methylpiperazin-1-yl)sulfonyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile?
The canonical SMILES for 8-methoxy-6,6-dimethyl-9-(4-methylpiperazin-1-yl)sulfonyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile is COc1cc2c(cc1S(=O)(=O)N1CCN(C)CC1)C(=O)c1c([nH]c3cc(C#N)ccc13)C2(C)C.
What is the InChIKey of 8-methoxy-6,6-dimethyl-9-(4-methylpiperazin-1-yl)sulfonyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile?
The InChIKey is MZOHPZITQPTZOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O4S/c1-25(2)18-13-20(33-4)21(34(31,32)29-9-7-28(3)8-10-29)12-17(18)23(30)22-16-6-5-15(14-26)11-19(16)27-24(22)25/h5-6,11-13,27H,7-10H2,1-4H3.
What are the key properties of 8-methoxy-6,6-dimethyl-9-(4-methylpiperazin-1-yl)sulfonyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile?
8-methoxy-6,6-dimethyl-9-(4-methylpiperazin-1-yl)sulfonyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile has a molecular weight of 478.57 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methoxy-6,6-dimethyl-9-(4-methylpiperazin-1-yl)sulfonyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile is sourced from PubChem (CID 66834612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).