N-[2-[(3-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)oxy]ethyl]methanesulfonamide

C22H21N3O4S — CID 66833850

IUPACN-[2-[(3-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)oxy]ethyl]methanesulfonamide
SMILESCC1(C)c2cc(OCCNS(C)(=O)=O)ccc2C(=O)c2c1[nH]c1cc(C#N)ccc21
InChIInChI=1S/C22H21N3O4S/c1-22(2)17-11-14(29-9-8-24-30(3,27)28)5-7-15(17)20(26)19-16-6-4-13(12-23)10-18(16)25-21(19)22/h4-7,10-11,24-25H,8-9H2,1-3H3
InChIKeyFAIJVPSZRFZWPP-UHFFFAOYSA-N
MW423.49 g/mol
LogP2.84
Rot. Bonds5

About N-[2-[(3-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)oxy]ethyl]methanesulfonamide

N-[2-[(3-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)oxy]ethyl]methanesulfonamide (PubChem CID 66833850) has the molecular formula C22H21N3O4S and a molecular weight of 423.49 g/mol. Its IUPAC name is N-[2-[(3-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)oxy]ethyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[(3-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)oxy]ethyl]methanesulfonamide
PubChem CID66833850
Molecular FormulaC22H21N3O4S
Molecular Weight423.49 g/mol
Exact Mass423.13
IUPAC NameN-[2-[(3-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)oxy]ethyl]methanesulfonamide
SMILESCC1(C)c2cc(OCCNS(C)(=O)=O)ccc2C(=O)c2c1[nH]c1cc(C#N)ccc21
InChIInChI=1S/C22H21N3O4S/c1-22(2)17-11-14(29-9-8-24-30(3,27)28)5-7-15(17)20(26)19-16-6-4-13(12-23)10-18(16)25-21(19)22/h4-7,10-11,24-25H,8-9H2,1-3H3
InChIKeyFAIJVPSZRFZWPP-UHFFFAOYSA-N
XLogP2.84
TPSA112.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(3-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)oxy]ethyl]methanesulfonamide?
The IUPAC name of N-[2-[(3-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)oxy]ethyl]methanesulfonamide (CID 66833850) is N-[2-[(3-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)oxy]ethyl]methanesulfonamide.
What is the SMILES notation for N-[2-[(3-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)oxy]ethyl]methanesulfonamide?
The canonical SMILES for N-[2-[(3-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)oxy]ethyl]methanesulfonamide is CC1(C)c2cc(OCCNS(C)(=O)=O)ccc2C(=O)c2c1[nH]c1cc(C#N)ccc21.
What is the InChIKey of N-[2-[(3-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)oxy]ethyl]methanesulfonamide?
The InChIKey is FAIJVPSZRFZWPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O4S/c1-22(2)17-11-14(29-9-8-24-30(3,27)28)5-7-15(17)20(26)19-16-6-4-13(12-23)10-18(16)25-21(19)22/h4-7,10-11,24-25H,8-9H2,1-3H3.
What are the key properties of N-[2-[(3-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)oxy]ethyl]methanesulfonamide?
N-[2-[(3-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)oxy]ethyl]methanesulfonamide has a molecular weight of 423.49 g/mol, XLogP of 2.84, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)oxy]ethyl]methanesulfonamide is sourced from PubChem (CID 66833850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).