N-[2-[(3-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)oxy]ethyl]morpholine-4-sulfonamide

C25H26N4O5S — CID 66833932

IUPACN-[2-[(3-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)oxy]ethyl]morpholine-4-sulfonamide
SMILESCC1(C)c2cc(OCCNS(=O)(=O)N3CCOCC3)ccc2C(=O)c2c1[nH]c1cc(C#N)ccc21
InChIInChI=1S/C25H26N4O5S/c1-25(2)20-14-17(34-10-7-27-35(31,32)29-8-11-33-12-9-29)4-6-18(20)23(30)22-19-5-3-16(15-26)13-21(19)28-24(22)25/h3-6,13-14,27-28H,7-12H2,1-2H3
InChIKeyHIEGEIVLDVMNKI-UHFFFAOYSA-N
MW494.57 g/mol
LogP2.46
Rot. Bonds6

About N-[2-[(3-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)oxy]ethyl]morpholine-4-sulfonamide

N-[2-[(3-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)oxy]ethyl]morpholine-4-sulfonamide (PubChem CID 66833932) has the molecular formula C25H26N4O5S and a molecular weight of 494.57 g/mol. Its IUPAC name is N-[2-[(3-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)oxy]ethyl]morpholine-4-sulfonamide.

Molecular Properties

Compound NameN-[2-[(3-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)oxy]ethyl]morpholine-4-sulfonamide
PubChem CID66833932
Molecular FormulaC25H26N4O5S
Molecular Weight494.57 g/mol
Exact Mass494.16
IUPAC NameN-[2-[(3-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)oxy]ethyl]morpholine-4-sulfonamide
SMILESCC1(C)c2cc(OCCNS(=O)(=O)N3CCOCC3)ccc2C(=O)c2c1[nH]c1cc(C#N)ccc21
InChIInChI=1S/C25H26N4O5S/c1-25(2)20-14-17(34-10-7-27-35(31,32)29-8-11-33-12-9-29)4-6-18(20)23(30)22-19-5-3-16(15-26)13-21(19)28-24(22)25/h3-6,13-14,27-28H,7-12H2,1-2H3
InChIKeyHIEGEIVLDVMNKI-UHFFFAOYSA-N
XLogP2.46
TPSA124.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.57
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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]morpholine-4-sulfonamide?
The IUPAC name of N-[2-[(3-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)oxy]ethyl]morpholine-4-sulfonamide (CID 66833932) is N-[2-[(3-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)oxy]ethyl]morpholine-4-sulfonamide.
What is the SMILES notation for N-[2-[(3-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)oxy]ethyl]morpholine-4-sulfonamide?
The canonical SMILES for N-[2-[(3-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)oxy]ethyl]morpholine-4-sulfonamide is CC1(C)c2cc(OCCNS(=O)(=O)N3CCOCC3)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]morpholine-4-sulfonamide?
The InChIKey is HIEGEIVLDVMNKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O5S/c1-25(2)20-14-17(34-10-7-27-35(31,32)29-8-11-33-12-9-29)4-6-18(20)23(30)22-19-5-3-16(15-26)13-21(19)28-24(22)25/h3-6,13-14,27-28H,7-12H2,1-2H3.
What are the key properties of N-[2-[(3-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)oxy]ethyl]morpholine-4-sulfonamide?
N-[2-[(3-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)oxy]ethyl]morpholine-4-sulfonamide has a molecular weight of 494.57 g/mol, XLogP of 2.46, 6 rotatable bonds, 2 hydrogen bond donors, and 6 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]morpholine-4-sulfonamide is sourced from PubChem (CID 66833932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).