3-[[3-(chloromethyl)-2-hydroxy-5-nitrophenyl]methylidene]-N-methyl-2-oxo-1H-indole-5-sulfonamide

C17H14ClN3O6S — CID 57170707

IUPAC3-[[3-(chloromethyl)-2-hydroxy-5-nitrophenyl]methylidene]-N-methyl-2-oxo-1H-indole-5-sulfonamide
SMILESCNS(=O)(=O)c1ccc2c(c1)C(=Cc1cc([N+](=O)[O-])cc(CCl)c1O)C(=O)N2
InChIInChI=1S/C17H14ClN3O6S/c1-19-28(26,27)12-2-3-15-13(7-12)14(17(23)20-15)6-9-4-11(21(24)25)5-10(8-18)16(9)22/h2-7,19,22H,8H2,1H3,(H,20,23)
InChIKeyURIMHNFHWDUYJZ-UHFFFAOYSA-N
MW423.83 g/mol
LogP2.44
Rot. Bonds5

About 3-[[3-(chloromethyl)-2-hydroxy-5-nitrophenyl]methylidene]-N-methyl-2-oxo-1H-indole-5-sulfonamide

3-[[3-(chloromethyl)-2-hydroxy-5-nitrophenyl]methylidene]-N-methyl-2-oxo-1H-indole-5-sulfonamide (PubChem CID 57170707) has the molecular formula C17H14ClN3O6S and a molecular weight of 423.83 g/mol. Its IUPAC name is 3-[[3-(chloromethyl)-2-hydroxy-5-nitrophenyl]methylidene]-N-methyl-2-oxo-1H-indole-5-sulfonamide.

Molecular Properties

Compound Name3-[[3-(chloromethyl)-2-hydroxy-5-nitrophenyl]methylidene]-N-methyl-2-oxo-1H-indole-5-sulfonamide
PubChem CID57170707
Molecular FormulaC17H14ClN3O6S
Molecular Weight423.83 g/mol
Exact Mass423.03
IUPAC Name3-[[3-(chloromethyl)-2-hydroxy-5-nitrophenyl]methylidene]-N-methyl-2-oxo-1H-indole-5-sulfonamide
SMILESCNS(=O)(=O)c1ccc2c(c1)C(=Cc1cc([N+](=O)[O-])cc(CCl)c1O)C(=O)N2
InChIInChI=1S/C17H14ClN3O6S/c1-19-28(26,27)12-2-3-15-13(7-12)14(17(23)20-15)6-9-4-11(21(24)25)5-10(8-18)16(9)22/h2-7,19,22H,8H2,1H3,(H,20,23)
InChIKeyURIMHNFHWDUYJZ-UHFFFAOYSA-N
XLogP2.44
TPSA138.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.83
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of 3-[[3-(chloromethyl)-2-hydroxy-5-nitrophenyl]methylidene]-N-methyl-2-oxo-1H-indole-5-sulfonamide?
The IUPAC name of 3-[[3-(chloromethyl)-2-hydroxy-5-nitrophenyl]methylidene]-N-methyl-2-oxo-1H-indole-5-sulfonamide (CID 57170707) is 3-[[3-(chloromethyl)-2-hydroxy-5-nitrophenyl]methylidene]-N-methyl-2-oxo-1H-indole-5-sulfonamide.
What is the SMILES notation for 3-[[3-(chloromethyl)-2-hydroxy-5-nitrophenyl]methylidene]-N-methyl-2-oxo-1H-indole-5-sulfonamide?
The canonical SMILES for 3-[[3-(chloromethyl)-2-hydroxy-5-nitrophenyl]methylidene]-N-methyl-2-oxo-1H-indole-5-sulfonamide is CNS(=O)(=O)c1ccc2c(c1)C(=Cc1cc([N+](=O)[O-])cc(CCl)c1O)C(=O)N2.
What is the InChIKey of 3-[[3-(chloromethyl)-2-hydroxy-5-nitrophenyl]methylidene]-N-methyl-2-oxo-1H-indole-5-sulfonamide?
The InChIKey is URIMHNFHWDUYJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN3O6S/c1-19-28(26,27)12-2-3-15-13(7-12)14(17(23)20-15)6-9-4-11(21(24)25)5-10(8-18)16(9)22/h2-7,19,22H,8H2,1H3,(H,20,23).
What are the key properties of 3-[[3-(chloromethyl)-2-hydroxy-5-nitrophenyl]methylidene]-N-methyl-2-oxo-1H-indole-5-sulfonamide?
3-[[3-(chloromethyl)-2-hydroxy-5-nitrophenyl]methylidene]-N-methyl-2-oxo-1H-indole-5-sulfonamide has a molecular weight of 423.83 g/mol, XLogP of 2.44, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(chloromethyl)-2-hydroxy-5-nitrophenyl]methylidene]-N-methyl-2-oxo-1H-indole-5-sulfonamide is sourced from PubChem (CID 57170707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).