8-[2-(diethylamino)ethoxy]-6,6-dimethyl-9-(4-methylpiperazin-1-yl)sulfonyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile

C30H37N5O4S — CID 66834008

IUPAC8-[2-(diethylamino)ethoxy]-6,6-dimethyl-9-(4-methylpiperazin-1-yl)sulfonyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
SMILESCCN(CC)CCOc1cc2c(cc1S(=O)(=O)N1CCN(C)CC1)C(=O)c1c([nH]c3cc(C#N)ccc13)C2(C)C
InChIInChI=1S/C30H37N5O4S/c1-6-34(7-2)14-15-39-25-18-23-22(17-26(25)40(37,38)35-12-10-33(5)11-13-35)28(36)27-21-9-8-20(19-31)16-24(21)32-29(27)30(23,3)4/h8-9,16-18,32H,6-7,10-15H2,1-5H3
InChIKeyMZODZIJPLXZCRS-UHFFFAOYSA-N
MW563.72 g/mol
LogP3.57
Rot. Bonds8

About 8-[2-(diethylamino)ethoxy]-6,6-dimethyl-9-(4-methylpiperazin-1-yl)sulfonyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile

8-[2-(diethylamino)ethoxy]-6,6-dimethyl-9-(4-methylpiperazin-1-yl)sulfonyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile (PubChem CID 66834008) has the molecular formula C30H37N5O4S and a molecular weight of 563.72 g/mol. Its IUPAC name is 8-[2-(diethylamino)ethoxy]-6,6-dimethyl-9-(4-methylpiperazin-1-yl)sulfonyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile.

Molecular Properties

Compound Name8-[2-(diethylamino)ethoxy]-6,6-dimethyl-9-(4-methylpiperazin-1-yl)sulfonyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
PubChem CID66834008
Molecular FormulaC30H37N5O4S
Molecular Weight563.72 g/mol
Exact Mass563.26
IUPAC Name8-[2-(diethylamino)ethoxy]-6,6-dimethyl-9-(4-methylpiperazin-1-yl)sulfonyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
SMILESCCN(CC)CCOc1cc2c(cc1S(=O)(=O)N1CCN(C)CC1)C(=O)c1c([nH]c3cc(C#N)ccc13)C2(C)C
InChIInChI=1S/C30H37N5O4S/c1-6-34(7-2)14-15-39-25-18-23-22(17-26(25)40(37,38)35-12-10-33(5)11-13-35)28(36)27-21-9-8-20(19-31)16-24(21)32-29(27)30(23,3)4/h8-9,16-18,32H,6-7,10-15H2,1-5H3
InChIKeyMZODZIJPLXZCRS-UHFFFAOYSA-N
XLogP3.57
TPSA109.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.72
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-[2-(diethylamino)ethoxy]-6,6-dimethyl-9-(4-methylpiperazin-1-yl)sulfonyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile?
The IUPAC name of 8-[2-(diethylamino)ethoxy]-6,6-dimethyl-9-(4-methylpiperazin-1-yl)sulfonyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile (CID 66834008) is 8-[2-(diethylamino)ethoxy]-6,6-dimethyl-9-(4-methylpiperazin-1-yl)sulfonyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile.
What is the SMILES notation for 8-[2-(diethylamino)ethoxy]-6,6-dimethyl-9-(4-methylpiperazin-1-yl)sulfonyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile?
The canonical SMILES for 8-[2-(diethylamino)ethoxy]-6,6-dimethyl-9-(4-methylpiperazin-1-yl)sulfonyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile is CCN(CC)CCOc1cc2c(cc1S(=O)(=O)N1CCN(C)CC1)C(=O)c1c([nH]c3cc(C#N)ccc13)C2(C)C.
What is the InChIKey of 8-[2-(diethylamino)ethoxy]-6,6-dimethyl-9-(4-methylpiperazin-1-yl)sulfonyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile?
The InChIKey is MZODZIJPLXZCRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N5O4S/c1-6-34(7-2)14-15-39-25-18-23-22(17-26(25)40(37,38)35-12-10-33(5)11-13-35)28(36)27-21-9-8-20(19-31)16-24(21)32-29(27)30(23,3)4/h8-9,16-18,32H,6-7,10-15H2,1-5H3.
What are the key properties of 8-[2-(diethylamino)ethoxy]-6,6-dimethyl-9-(4-methylpiperazin-1-yl)sulfonyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile?
8-[2-(diethylamino)ethoxy]-6,6-dimethyl-9-(4-methylpiperazin-1-yl)sulfonyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile has a molecular weight of 563.72 g/mol, XLogP of 3.57, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(diethylamino)ethoxy]-6,6-dimethyl-9-(4-methylpiperazin-1-yl)sulfonyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile is sourced from PubChem (CID 66834008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).