3-[(2-hydroxy-5-nitrophenyl)methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide

C22H14F3N3O6S — CID 57131963

IUPAC3-[(2-hydroxy-5-nitrophenyl)methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide
SMILESO=C1Nc2ccc(S(=O)(=O)Nc3ccc(C(F)(F)F)cc3)cc2C1=Cc1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C22H14F3N3O6S/c23-22(24,25)13-1-3-14(4-2-13)27-35(33,34)16-6-7-19-17(11-16)18(21(30)26-19)10-12-9-15(28(31)32)5-8-20(12)29/h1-11,27,29H,(H,26,30)
InChIKeyTWBKJSDSLNTJBS-UHFFFAOYSA-N
MW505.43 g/mol
LogP4.61
Rot. Bonds5

About 3-[(2-hydroxy-5-nitrophenyl)methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide

3-[(2-hydroxy-5-nitrophenyl)methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide (PubChem CID 57131963) has the molecular formula C22H14F3N3O6S and a molecular weight of 505.43 g/mol. Its IUPAC name is 3-[(2-hydroxy-5-nitrophenyl)methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide.

Molecular Properties

Compound Name3-[(2-hydroxy-5-nitrophenyl)methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide
PubChem CID57131963
Molecular FormulaC22H14F3N3O6S
Molecular Weight505.43 g/mol
Exact Mass505.06
IUPAC Name3-[(2-hydroxy-5-nitrophenyl)methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide
SMILESO=C1Nc2ccc(S(=O)(=O)Nc3ccc(C(F)(F)F)cc3)cc2C1=Cc1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C22H14F3N3O6S/c23-22(24,25)13-1-3-14(4-2-13)27-35(33,34)16-6-7-19-17(11-16)18(21(30)26-19)10-12-9-15(28(31)32)5-8-20(12)29/h1-11,27,29H,(H,26,30)
InChIKeyTWBKJSDSLNTJBS-UHFFFAOYSA-N
XLogP4.61
TPSA138.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.43
LogP ≤ 54.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

3-[(3,5-dihydroxyphenyl)methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide
CID 70001866
3-[(2-chloro-4-hydroxyphenyl)methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide
CID 57097083
3-[(3-fluoro-2-hydroxyphenyl)methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide
CID 56988116
3-[(2-fluorophenyl)methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide
CID 57305075
3-[(2,4-difluorophenyl)methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide
CID 57050513
3-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide
CID 56992497
3-(furan-2-ylmethylidene)-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide
CID 57062180
3-[(5-methylfuran-2-yl)methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide
CID 57212134
2-oxo-N-[4-(trifluoromethyl)phenyl]-3-[(2,4,6-trimethoxyphenyl)methylidene]-1H-indole-5-sulfonamide
CID 57127499
3-[[4-(dimethylamino)-2-methoxyphenyl]methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide
CID 57044958
2-oxo-N-[4-(trifluoromethyl)phenyl]-3-[(3,4,5-trimethoxyphenyl)methylidene]-1H-indole-5-sulfonamide
CID 57294666
3-[[2-(4-chlorophenyl)sulfanylphenyl]methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide
CID 57217571

Frequently Asked Questions

What is the IUPAC name of 3-[(2-hydroxy-5-nitrophenyl)methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide?
The IUPAC name of 3-[(2-hydroxy-5-nitrophenyl)methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide (CID 57131963) is 3-[(2-hydroxy-5-nitrophenyl)methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide.
What is the SMILES notation for 3-[(2-hydroxy-5-nitrophenyl)methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide?
The canonical SMILES for 3-[(2-hydroxy-5-nitrophenyl)methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide is O=C1Nc2ccc(S(=O)(=O)Nc3ccc(C(F)(F)F)cc3)cc2C1=Cc1cc([N+](=O)[O-])ccc1O.
What is the InChIKey of 3-[(2-hydroxy-5-nitrophenyl)methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide?
The InChIKey is TWBKJSDSLNTJBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F3N3O6S/c23-22(24,25)13-1-3-14(4-2-13)27-35(33,34)16-6-7-19-17(11-16)18(21(30)26-19)10-12-9-15(28(31)32)5-8-20(12)29/h1-11,27,29H,(H,26,30).
What are the key properties of 3-[(2-hydroxy-5-nitrophenyl)methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide?
3-[(2-hydroxy-5-nitrophenyl)methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide has a molecular weight of 505.43 g/mol, XLogP of 4.61, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-hydroxy-5-nitrophenyl)methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide is sourced from PubChem (CID 57131963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).