2-oxo-N-[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]-1H-benzo[cd]indole-6-sulfonamide

C21H13F3N4O3S — CID 52699197

IUPAC2-oxo-N-[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]-1H-benzo[cd]indole-6-sulfonamide
SMILESO=C1Nc2ccc(S(=O)(=O)Nc3cc(C(F)(F)F)ccc3-n3cccn3)c3cccc1c23
InChIInChI=1S/C21H13F3N4O3S/c22-21(23,24)12-5-7-17(28-10-2-9-25-28)16(11-12)27-32(30,31)18-8-6-15-19-13(18)3-1-4-14(19)20(29)26-15/h1-11,27H,(H,26,29)
InChIKeyHBKOSCIFXOFFCJ-UHFFFAOYSA-N
MW458.42 g/mol
LogP4.41
Rot. Bonds4

About 2-oxo-N-[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]-1H-benzo[cd]indole-6-sulfonamide

2-oxo-N-[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]-1H-benzo[cd]indole-6-sulfonamide (PubChem CID 52699197) has the molecular formula C21H13F3N4O3S and a molecular weight of 458.42 g/mol. Its IUPAC name is 2-oxo-N-[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]-1H-benzo[cd]indole-6-sulfonamide.

Molecular Properties

Compound Name2-oxo-N-[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]-1H-benzo[cd]indole-6-sulfonamide
PubChem CID52699197
Molecular FormulaC21H13F3N4O3S
Molecular Weight458.42 g/mol
Exact Mass458.07
IUPAC Name2-oxo-N-[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]-1H-benzo[cd]indole-6-sulfonamide
SMILESO=C1Nc2ccc(S(=O)(=O)Nc3cc(C(F)(F)F)ccc3-n3cccn3)c3cccc1c23
InChIInChI=1S/C21H13F3N4O3S/c22-21(23,24)12-5-7-17(28-10-2-9-25-28)16(11-12)27-32(30,31)18-8-6-15-19-13(18)3-1-4-14(19)20(29)26-15/h1-11,27H,(H,26,29)
InChIKeyHBKOSCIFXOFFCJ-UHFFFAOYSA-N
XLogP4.41
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.42
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-oxo-N-[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]-1H-benzo[cd]indole-6-sulfonamide?
The IUPAC name of 2-oxo-N-[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]-1H-benzo[cd]indole-6-sulfonamide (CID 52699197) is 2-oxo-N-[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]-1H-benzo[cd]indole-6-sulfonamide.
What is the SMILES notation for 2-oxo-N-[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]-1H-benzo[cd]indole-6-sulfonamide?
The canonical SMILES for 2-oxo-N-[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]-1H-benzo[cd]indole-6-sulfonamide is O=C1Nc2ccc(S(=O)(=O)Nc3cc(C(F)(F)F)ccc3-n3cccn3)c3cccc1c23.
What is the InChIKey of 2-oxo-N-[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]-1H-benzo[cd]indole-6-sulfonamide?
The InChIKey is HBKOSCIFXOFFCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F3N4O3S/c22-21(23,24)12-5-7-17(28-10-2-9-25-28)16(11-12)27-32(30,31)18-8-6-15-19-13(18)3-1-4-14(19)20(29)26-15/h1-11,27H,(H,26,29).
What are the key properties of 2-oxo-N-[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]-1H-benzo[cd]indole-6-sulfonamide?
2-oxo-N-[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]-1H-benzo[cd]indole-6-sulfonamide has a molecular weight of 458.42 g/mol, XLogP of 4.41, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-N-[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]-1H-benzo[cd]indole-6-sulfonamide is sourced from PubChem (CID 52699197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).