4-nitro-N-[(3E)-2-oxo-3-(thiophen-2-ylmethylidene)-1H-indol-5-yl]benzenesulfonamide

C19H13N3O5S2 — CID 166485129

IUPAC4-nitro-N-[(3E)-2-oxo-3-(thiophen-2-ylmethylidene)-1H-indol-5-yl]benzenesulfonamide
SMILESO=C1Nc2ccc(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)cc2/C1=C\c1cccs1
InChIInChI=1S/C19H13N3O5S2/c23-19-17(11-14-2-1-9-28-14)16-10-12(3-8-18(16)20-19)21-29(26,27)15-6-4-13(5-7-15)22(24)25/h1-11,21H,(H,20,23)/b17-11+
InChIKeyRITDTUJLJYAZNZ-GZTJUZNOSA-N
MW427.46 g/mol
LogP3.95
Rot. Bonds5

About 4-nitro-N-[(3E)-2-oxo-3-(thiophen-2-ylmethylidene)-1H-indol-5-yl]benzenesulfonamide

4-nitro-N-[(3E)-2-oxo-3-(thiophen-2-ylmethylidene)-1H-indol-5-yl]benzenesulfonamide (PubChem CID 166485129) has the molecular formula C19H13N3O5S2 and a molecular weight of 427.46 g/mol. Its IUPAC name is 4-nitro-N-[(3E)-2-oxo-3-(thiophen-2-ylmethylidene)-1H-indol-5-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-nitro-N-[(3E)-2-oxo-3-(thiophen-2-ylmethylidene)-1H-indol-5-yl]benzenesulfonamide
PubChem CID166485129
Molecular FormulaC19H13N3O5S2
Molecular Weight427.46 g/mol
Exact Mass427.03
IUPAC Name4-nitro-N-[(3E)-2-oxo-3-(thiophen-2-ylmethylidene)-1H-indol-5-yl]benzenesulfonamide
SMILESO=C1Nc2ccc(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)cc2/C1=C\c1cccs1
InChIInChI=1S/C19H13N3O5S2/c23-19-17(11-14-2-1-9-28-14)16-10-12(3-8-18(16)20-19)21-29(26,27)15-6-4-13(5-7-15)22(24)25/h1-11,21H,(H,20,23)/b17-11+
InChIKeyRITDTUJLJYAZNZ-GZTJUZNOSA-N
XLogP3.95
TPSA118.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 53.95
H-Bond Donors ≤ 52
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'}

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Related Compounds

(3E)-5-nitro-3-(thiophen-2-ylmethylidene)-1H-indol-2-one
CID 22394616
N-methyl-2-oxo-3-(thiophen-2-ylmethylidene)-1H-indole-5-sulfonamide
CID 57148124
5-chloro-3-(thiophen-2-ylmethylidene)-1H-indol-2-one
CID 3431448
3-[(2-hydroxy-5-nitrophenyl)methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide
CID 57131963
1-(4-methylsulfanylphenyl)-3-[(3Z)-2-oxo-3-(thiophen-2-ylmethylidene)-1H-indol-5-yl]urea
CID 127037282
4-methyl-N-[(3Z)-2-oxo-3-(1H-pyrazol-5-ylmethylidene)-1H-indol-5-yl]benzenesulfonamide
CID 166485124
5-(2-chloroethyl)-3-(thiophen-2-ylmethylidene)-1H-indol-2-one
CID 57112017
N-methyl-3-[(5-nitrothiophen-2-yl)methylidene]-2-oxo-1H-indole-5-sulfonamide
CID 56979807
3-(furan-2-ylmethylidene)-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide
CID 57062180
3-[(2,6-dichlorophenyl)methylidene]-5-nitro-1H-indol-2-one
CID 75299377
3-[(2-fluorophenyl)methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide
CID 57305075
(3Z)-5-nitro-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one
CID 10658651

Frequently Asked Questions

What is the IUPAC name of 4-nitro-N-[(3E)-2-oxo-3-(thiophen-2-ylmethylidene)-1H-indol-5-yl]benzenesulfonamide?
The IUPAC name of 4-nitro-N-[(3E)-2-oxo-3-(thiophen-2-ylmethylidene)-1H-indol-5-yl]benzenesulfonamide (CID 166485129) is 4-nitro-N-[(3E)-2-oxo-3-(thiophen-2-ylmethylidene)-1H-indol-5-yl]benzenesulfonamide.
What is the SMILES notation for 4-nitro-N-[(3E)-2-oxo-3-(thiophen-2-ylmethylidene)-1H-indol-5-yl]benzenesulfonamide?
The canonical SMILES for 4-nitro-N-[(3E)-2-oxo-3-(thiophen-2-ylmethylidene)-1H-indol-5-yl]benzenesulfonamide is O=C1Nc2ccc(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)cc2/C1=C\c1cccs1.
What is the InChIKey of 4-nitro-N-[(3E)-2-oxo-3-(thiophen-2-ylmethylidene)-1H-indol-5-yl]benzenesulfonamide?
The InChIKey is RITDTUJLJYAZNZ-GZTJUZNOSA-N. The full InChI is InChI=1S/C19H13N3O5S2/c23-19-17(11-14-2-1-9-28-14)16-10-12(3-8-18(16)20-19)21-29(26,27)15-6-4-13(5-7-15)22(24)25/h1-11,21H,(H,20,23)/b17-11+.
What are the key properties of 4-nitro-N-[(3E)-2-oxo-3-(thiophen-2-ylmethylidene)-1H-indol-5-yl]benzenesulfonamide?
4-nitro-N-[(3E)-2-oxo-3-(thiophen-2-ylmethylidene)-1H-indol-5-yl]benzenesulfonamide has a molecular weight of 427.46 g/mol, XLogP of 3.95, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N-[(3E)-2-oxo-3-(thiophen-2-ylmethylidene)-1H-indol-5-yl]benzenesulfonamide is sourced from PubChem (CID 166485129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).