1-[4-[(5-nitro-2-oxo-1H-indol-3-ylidene)amino]phenyl]-3-(4-sulfamoylphenyl)urea

C21H16N6O6S — CID 137226384

IUPAC1-[4-[(5-nitro-2-oxo-1H-indol-3-ylidene)amino]phenyl]-3-(4-sulfamoylphenyl)urea
SMILESNS(=O)(=O)c1ccc(NC(=O)Nc2ccc(/N=C3\C(=O)Nc4ccc([N+](=O)[O-])cc43)cc2)cc1
InChIInChI=1S/C21H16N6O6S/c22-34(32,33)16-8-5-14(6-9-16)25-21(29)24-13-3-1-12(2-4-13)23-19-17-11-15(27(30)31)7-10-18(17)26-20(19)28/h1-11H,(H2,22,32,33)(H,23,26,28)(H2,24,25,29)
InChIKeyZZGZXKHCFDTMJM-UHFFFAOYSA-N
MW480.46 g/mol
LogP2.96
Rot. Bonds5

About 1-[4-[(5-nitro-2-oxo-1H-indol-3-ylidene)amino]phenyl]-3-(4-sulfamoylphenyl)urea

1-[4-[(5-nitro-2-oxo-1H-indol-3-ylidene)amino]phenyl]-3-(4-sulfamoylphenyl)urea (PubChem CID 137226384) has the molecular formula C21H16N6O6S and a molecular weight of 480.46 g/mol. Its IUPAC name is 1-[4-[(5-nitro-2-oxo-1H-indol-3-ylidene)amino]phenyl]-3-(4-sulfamoylphenyl)urea.

Molecular Properties

Compound Name1-[4-[(5-nitro-2-oxo-1H-indol-3-ylidene)amino]phenyl]-3-(4-sulfamoylphenyl)urea
PubChem CID137226384
Molecular FormulaC21H16N6O6S
Molecular Weight480.46 g/mol
Exact Mass480.09
IUPAC Name1-[4-[(5-nitro-2-oxo-1H-indol-3-ylidene)amino]phenyl]-3-(4-sulfamoylphenyl)urea
SMILESNS(=O)(=O)c1ccc(NC(=O)Nc2ccc(/N=C3\C(=O)Nc4ccc([N+](=O)[O-])cc43)cc2)cc1
InChIInChI=1S/C21H16N6O6S/c22-34(32,33)16-8-5-14(6-9-16)25-21(29)24-13-3-1-12(2-4-13)23-19-17-11-15(27(30)31)7-10-18(17)26-20(19)28/h1-11H,(H2,22,32,33)(H,23,26,28)(H2,24,25,29)
InChIKeyZZGZXKHCFDTMJM-UHFFFAOYSA-N
XLogP2.96
TPSA185.89 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.46
LogP ≤ 52.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(5-nitro-2-oxo-1H-indol-3-ylidene)amino]phenyl]-3-(4-sulfamoylphenyl)urea?
The IUPAC name of 1-[4-[(5-nitro-2-oxo-1H-indol-3-ylidene)amino]phenyl]-3-(4-sulfamoylphenyl)urea (CID 137226384) is 1-[4-[(5-nitro-2-oxo-1H-indol-3-ylidene)amino]phenyl]-3-(4-sulfamoylphenyl)urea.
What is the SMILES notation for 1-[4-[(5-nitro-2-oxo-1H-indol-3-ylidene)amino]phenyl]-3-(4-sulfamoylphenyl)urea?
The canonical SMILES for 1-[4-[(5-nitro-2-oxo-1H-indol-3-ylidene)amino]phenyl]-3-(4-sulfamoylphenyl)urea is NS(=O)(=O)c1ccc(NC(=O)Nc2ccc(/N=C3\C(=O)Nc4ccc([N+](=O)[O-])cc43)cc2)cc1.
What is the InChIKey of 1-[4-[(5-nitro-2-oxo-1H-indol-3-ylidene)amino]phenyl]-3-(4-sulfamoylphenyl)urea?
The InChIKey is ZZGZXKHCFDTMJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N6O6S/c22-34(32,33)16-8-5-14(6-9-16)25-21(29)24-13-3-1-12(2-4-13)23-19-17-11-15(27(30)31)7-10-18(17)26-20(19)28/h1-11H,(H2,22,32,33)(H,23,26,28)(H2,24,25,29).
What are the key properties of 1-[4-[(5-nitro-2-oxo-1H-indol-3-ylidene)amino]phenyl]-3-(4-sulfamoylphenyl)urea?
1-[4-[(5-nitro-2-oxo-1H-indol-3-ylidene)amino]phenyl]-3-(4-sulfamoylphenyl)urea has a molecular weight of 480.46 g/mol, XLogP of 2.96, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(5-nitro-2-oxo-1H-indol-3-ylidene)amino]phenyl]-3-(4-sulfamoylphenyl)urea is sourced from PubChem (CID 137226384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).