6,6-dimethyl-9-morpholin-4-ylsulfonyl-8-(oxan-4-yloxy)-11-oxo-5H-benzo[b]carbazole-3-carbonitrile

C28H29N3O6S — CID 66833998

IUPAC6,6-dimethyl-9-morpholin-4-ylsulfonyl-8-(oxan-4-yloxy)-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
SMILESCC1(C)c2cc(OC3CCOCC3)c(S(=O)(=O)N3CCOCC3)cc2C(=O)c2c1[nH]c1cc(C#N)ccc21
InChIInChI=1S/C28H29N3O6S/c1-28(2)21-15-23(37-18-5-9-35-10-6-18)24(38(33,34)31-7-11-36-12-8-31)14-20(21)26(32)25-19-4-3-17(16-29)13-22(19)30-27(25)28/h3-4,13-15,18,30H,5-12H2,1-2H3
InChIKeyPEKGHJRNUJZEEZ-UHFFFAOYSA-N
MW535.62 g/mol
LogP3.49
Rot. Bonds4

About 6,6-dimethyl-9-morpholin-4-ylsulfonyl-8-(oxan-4-yloxy)-11-oxo-5H-benzo[b]carbazole-3-carbonitrile

6,6-dimethyl-9-morpholin-4-ylsulfonyl-8-(oxan-4-yloxy)-11-oxo-5H-benzo[b]carbazole-3-carbonitrile (PubChem CID 66833998) has the molecular formula C28H29N3O6S and a molecular weight of 535.62 g/mol. Its IUPAC name is 6,6-dimethyl-9-morpholin-4-ylsulfonyl-8-(oxan-4-yloxy)-11-oxo-5H-benzo[b]carbazole-3-carbonitrile.

Molecular Properties

Compound Name6,6-dimethyl-9-morpholin-4-ylsulfonyl-8-(oxan-4-yloxy)-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
PubChem CID66833998
Molecular FormulaC28H29N3O6S
Molecular Weight535.62 g/mol
Exact Mass535.18
IUPAC Name6,6-dimethyl-9-morpholin-4-ylsulfonyl-8-(oxan-4-yloxy)-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
SMILESCC1(C)c2cc(OC3CCOCC3)c(S(=O)(=O)N3CCOCC3)cc2C(=O)c2c1[nH]c1cc(C#N)ccc21
InChIInChI=1S/C28H29N3O6S/c1-28(2)21-15-23(37-18-5-9-35-10-6-18)24(38(33,34)31-7-11-36-12-8-31)14-20(21)26(32)25-19-4-3-17(16-29)13-22(19)30-27(25)28/h3-4,13-15,18,30H,5-12H2,1-2H3
InChIKeyPEKGHJRNUJZEEZ-UHFFFAOYSA-N
XLogP3.49
TPSA121.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.62
LogP ≤ 53.49
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-morpholin-4-ylsulfonyl-8-(oxan-4-yloxy)-11-oxo-5H-benzo[b]carbazole-3-carbonitrile?
The IUPAC name of 6,6-dimethyl-9-morpholin-4-ylsulfonyl-8-(oxan-4-yloxy)-11-oxo-5H-benzo[b]carbazole-3-carbonitrile (CID 66833998) is 6,6-dimethyl-9-morpholin-4-ylsulfonyl-8-(oxan-4-yloxy)-11-oxo-5H-benzo[b]carbazole-3-carbonitrile.
What is the SMILES notation for 6,6-dimethyl-9-morpholin-4-ylsulfonyl-8-(oxan-4-yloxy)-11-oxo-5H-benzo[b]carbazole-3-carbonitrile?
The canonical SMILES for 6,6-dimethyl-9-morpholin-4-ylsulfonyl-8-(oxan-4-yloxy)-11-oxo-5H-benzo[b]carbazole-3-carbonitrile is CC1(C)c2cc(OC3CCOCC3)c(S(=O)(=O)N3CCOCC3)cc2C(=O)c2c1[nH]c1cc(C#N)ccc21.
What is the InChIKey of 6,6-dimethyl-9-morpholin-4-ylsulfonyl-8-(oxan-4-yloxy)-11-oxo-5H-benzo[b]carbazole-3-carbonitrile?
The InChIKey is PEKGHJRNUJZEEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O6S/c1-28(2)21-15-23(37-18-5-9-35-10-6-18)24(38(33,34)31-7-11-36-12-8-31)14-20(21)26(32)25-19-4-3-17(16-29)13-22(19)30-27(25)28/h3-4,13-15,18,30H,5-12H2,1-2H3.
What are the key properties of 6,6-dimethyl-9-morpholin-4-ylsulfonyl-8-(oxan-4-yloxy)-11-oxo-5H-benzo[b]carbazole-3-carbonitrile?
6,6-dimethyl-9-morpholin-4-ylsulfonyl-8-(oxan-4-yloxy)-11-oxo-5H-benzo[b]carbazole-3-carbonitrile has a molecular weight of 535.62 g/mol, XLogP of 3.49, 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-morpholin-4-ylsulfonyl-8-(oxan-4-yloxy)-11-oxo-5H-benzo[b]carbazole-3-carbonitrile is sourced from PubChem (CID 66833998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).