9-[2-(diethylamino)ethylsulfonyl]-8-methoxy-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile

C26H29N3O4S — CID 66834166

IUPAC9-[2-(diethylamino)ethylsulfonyl]-8-methoxy-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
SMILESCCN(CC)CCS(=O)(=O)c1cc2c(cc1OC)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIInChI=1S/C26H29N3O4S/c1-6-29(7-2)10-11-34(31,32)22-13-18-19(14-21(22)33-5)26(3,4)25-23(24(18)30)17-9-8-16(15-27)12-20(17)28-25/h8-9,12-14,28H,6-7,10-11H2,1-5H3
InChIKeyFMZLDPORNVUCFA-UHFFFAOYSA-N
MW479.60 g/mol
LogP4.03
Rot. Bonds7

About 9-[2-(diethylamino)ethylsulfonyl]-8-methoxy-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile

9-[2-(diethylamino)ethylsulfonyl]-8-methoxy-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile (PubChem CID 66834166) has the molecular formula C26H29N3O4S and a molecular weight of 479.60 g/mol. Its IUPAC name is 9-[2-(diethylamino)ethylsulfonyl]-8-methoxy-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile.

Molecular Properties

Compound Name9-[2-(diethylamino)ethylsulfonyl]-8-methoxy-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
PubChem CID66834166
Molecular FormulaC26H29N3O4S
Molecular Weight479.60 g/mol
Exact Mass479.19
IUPAC Name9-[2-(diethylamino)ethylsulfonyl]-8-methoxy-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
SMILESCCN(CC)CCS(=O)(=O)c1cc2c(cc1OC)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIInChI=1S/C26H29N3O4S/c1-6-29(7-2)10-11-34(31,32)22-13-18-19(14-21(22)33-5)26(3,4)25-23(24(18)30)17-9-8-16(15-27)12-20(17)28-25/h8-9,12-14,28H,6-7,10-11H2,1-5H3
InChIKeyFMZLDPORNVUCFA-UHFFFAOYSA-N
XLogP4.03
TPSA103.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.60
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 9-[2-(diethylamino)ethylsulfonyl]-8-methoxy-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile?
The IUPAC name of 9-[2-(diethylamino)ethylsulfonyl]-8-methoxy-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile (CID 66834166) is 9-[2-(diethylamino)ethylsulfonyl]-8-methoxy-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile.
What is the SMILES notation for 9-[2-(diethylamino)ethylsulfonyl]-8-methoxy-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile?
The canonical SMILES for 9-[2-(diethylamino)ethylsulfonyl]-8-methoxy-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile is CCN(CC)CCS(=O)(=O)c1cc2c(cc1OC)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O.
What is the InChIKey of 9-[2-(diethylamino)ethylsulfonyl]-8-methoxy-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile?
The InChIKey is FMZLDPORNVUCFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O4S/c1-6-29(7-2)10-11-34(31,32)22-13-18-19(14-21(22)33-5)26(3,4)25-23(24(18)30)17-9-8-16(15-27)12-20(17)28-25/h8-9,12-14,28H,6-7,10-11H2,1-5H3.
What are the key properties of 9-[2-(diethylamino)ethylsulfonyl]-8-methoxy-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile?
9-[2-(diethylamino)ethylsulfonyl]-8-methoxy-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile has a molecular weight of 479.60 g/mol, XLogP of 4.03, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-(diethylamino)ethylsulfonyl]-8-methoxy-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile is sourced from PubChem (CID 66834166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).