3-cyano-N,N,6,6-tetramethyl-8-(1-methylpiperidin-4-yl)oxy-11-oxo-5H-benzo[b]carbazole-9-sulfonamide

C27H30N4O4S — CID 66834188

IUPAC3-cyano-N,N,6,6-tetramethyl-8-(1-methylpiperidin-4-yl)oxy-11-oxo-5H-benzo[b]carbazole-9-sulfonamide
SMILESCN1CCC(Oc2cc3c(cc2S(=O)(=O)N(C)C)C(=O)c2c([nH]c4cc(C#N)ccc24)C3(C)C)CC1
InChIInChI=1S/C27H30N4O4S/c1-27(2)20-14-22(35-17-8-10-31(5)11-9-17)23(36(33,34)30(3)4)13-19(20)25(32)24-18-7-6-16(15-28)12-21(18)29-26(24)27/h6-7,12-14,17,29H,8-11H2,1-5H3
InChIKeyHAODJQWFOKNAAW-UHFFFAOYSA-N
MW506.63 g/mol
LogP3.63
Rot. Bonds4

About 3-cyano-N,N,6,6-tetramethyl-8-(1-methylpiperidin-4-yl)oxy-11-oxo-5H-benzo[b]carbazole-9-sulfonamide

3-cyano-N,N,6,6-tetramethyl-8-(1-methylpiperidin-4-yl)oxy-11-oxo-5H-benzo[b]carbazole-9-sulfonamide (PubChem CID 66834188) has the molecular formula C27H30N4O4S and a molecular weight of 506.63 g/mol. Its IUPAC name is 3-cyano-N,N,6,6-tetramethyl-8-(1-methylpiperidin-4-yl)oxy-11-oxo-5H-benzo[b]carbazole-9-sulfonamide.

Molecular Properties

Compound Name3-cyano-N,N,6,6-tetramethyl-8-(1-methylpiperidin-4-yl)oxy-11-oxo-5H-benzo[b]carbazole-9-sulfonamide
PubChem CID66834188
Molecular FormulaC27H30N4O4S
Molecular Weight506.63 g/mol
Exact Mass506.20
IUPAC Name3-cyano-N,N,6,6-tetramethyl-8-(1-methylpiperidin-4-yl)oxy-11-oxo-5H-benzo[b]carbazole-9-sulfonamide
SMILESCN1CCC(Oc2cc3c(cc2S(=O)(=O)N(C)C)C(=O)c2c([nH]c4cc(C#N)ccc24)C3(C)C)CC1
InChIInChI=1S/C27H30N4O4S/c1-27(2)20-14-22(35-17-8-10-31(5)11-9-17)23(36(33,34)30(3)4)13-19(20)25(32)24-18-7-6-16(15-28)12-21(18)29-26(24)27/h6-7,12-14,17,29H,8-11H2,1-5H3
InChIKeyHAODJQWFOKNAAW-UHFFFAOYSA-N
XLogP3.63
TPSA106.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.63
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-cyano-N,N,6,6-tetramethyl-8-(1-methylpiperidin-4-yl)oxy-11-oxo-5H-benzo[b]carbazole-9-sulfonamide?
The IUPAC name of 3-cyano-N,N,6,6-tetramethyl-8-(1-methylpiperidin-4-yl)oxy-11-oxo-5H-benzo[b]carbazole-9-sulfonamide (CID 66834188) is 3-cyano-N,N,6,6-tetramethyl-8-(1-methylpiperidin-4-yl)oxy-11-oxo-5H-benzo[b]carbazole-9-sulfonamide.
What is the SMILES notation for 3-cyano-N,N,6,6-tetramethyl-8-(1-methylpiperidin-4-yl)oxy-11-oxo-5H-benzo[b]carbazole-9-sulfonamide?
The canonical SMILES for 3-cyano-N,N,6,6-tetramethyl-8-(1-methylpiperidin-4-yl)oxy-11-oxo-5H-benzo[b]carbazole-9-sulfonamide is CN1CCC(Oc2cc3c(cc2S(=O)(=O)N(C)C)C(=O)c2c([nH]c4cc(C#N)ccc24)C3(C)C)CC1.
What is the InChIKey of 3-cyano-N,N,6,6-tetramethyl-8-(1-methylpiperidin-4-yl)oxy-11-oxo-5H-benzo[b]carbazole-9-sulfonamide?
The InChIKey is HAODJQWFOKNAAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O4S/c1-27(2)20-14-22(35-17-8-10-31(5)11-9-17)23(36(33,34)30(3)4)13-19(20)25(32)24-18-7-6-16(15-28)12-21(18)29-26(24)27/h6-7,12-14,17,29H,8-11H2,1-5H3.
What are the key properties of 3-cyano-N,N,6,6-tetramethyl-8-(1-methylpiperidin-4-yl)oxy-11-oxo-5H-benzo[b]carbazole-9-sulfonamide?
3-cyano-N,N,6,6-tetramethyl-8-(1-methylpiperidin-4-yl)oxy-11-oxo-5H-benzo[b]carbazole-9-sulfonamide has a molecular weight of 506.63 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N,N,6,6-tetramethyl-8-(1-methylpiperidin-4-yl)oxy-11-oxo-5H-benzo[b]carbazole-9-sulfonamide is sourced from PubChem (CID 66834188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).