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

C21H16FN5O4S — CID 137091070

IUPAC1-[4-[(5-fluoro-2-oxo-1H-indol-3-ylidene)amino]phenyl]-3-(4-sulfamoylphenyl)urea
SMILESNS(=O)(=O)c1ccc(NC(=O)Nc2ccc(/N=C3\C(=O)Nc4ccc(F)cc43)cc2)cc1
InChIInChI=1S/C21H16FN5O4S/c22-12-1-10-18-17(11-12)19(20(28)27-18)24-13-2-4-14(5-3-13)25-21(29)26-15-6-8-16(9-7-15)32(23,30)31/h1-11H,(H2,23,30,31)(H,24,27,28)(H2,25,26,29)
InChIKeyLUBNKYUGIOPGML-UHFFFAOYSA-N
MW453.46 g/mol
LogP3.19
Rot. Bonds4

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

1-[4-[(5-fluoro-2-oxo-1H-indol-3-ylidene)amino]phenyl]-3-(4-sulfamoylphenyl)urea (PubChem CID 137091070) has the molecular formula C21H16FN5O4S and a molecular weight of 453.46 g/mol. Its IUPAC name is 1-[4-[(5-fluoro-2-oxo-1H-indol-3-ylidene)amino]phenyl]-3-(4-sulfamoylphenyl)urea.

Molecular Properties

Compound Name1-[4-[(5-fluoro-2-oxo-1H-indol-3-ylidene)amino]phenyl]-3-(4-sulfamoylphenyl)urea
PubChem CID137091070
Molecular FormulaC21H16FN5O4S
Molecular Weight453.46 g/mol
Exact Mass453.09
IUPAC Name1-[4-[(5-fluoro-2-oxo-1H-indol-3-ylidene)amino]phenyl]-3-(4-sulfamoylphenyl)urea
SMILESNS(=O)(=O)c1ccc(NC(=O)Nc2ccc(/N=C3\C(=O)Nc4ccc(F)cc43)cc2)cc1
InChIInChI=1S/C21H16FN5O4S/c22-12-1-10-18-17(11-12)19(20(28)27-18)24-13-2-4-14(5-3-13)25-21(29)26-15-6-8-16(9-7-15)32(23,30)31/h1-11H,(H2,23,30,31)(H,24,27,28)(H2,25,26,29)
InChIKeyLUBNKYUGIOPGML-UHFFFAOYSA-N
XLogP3.19
TPSA142.75 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.46
LogP ≤ 53.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(5-fluoro-2-oxo-1H-indol-3-ylidene)amino]phenyl]-3-(4-sulfamoylphenyl)urea?
The IUPAC name of 1-[4-[(5-fluoro-2-oxo-1H-indol-3-ylidene)amino]phenyl]-3-(4-sulfamoylphenyl)urea (CID 137091070) is 1-[4-[(5-fluoro-2-oxo-1H-indol-3-ylidene)amino]phenyl]-3-(4-sulfamoylphenyl)urea.
What is the SMILES notation for 1-[4-[(5-fluoro-2-oxo-1H-indol-3-ylidene)amino]phenyl]-3-(4-sulfamoylphenyl)urea?
The canonical SMILES for 1-[4-[(5-fluoro-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(F)cc43)cc2)cc1.
What is the InChIKey of 1-[4-[(5-fluoro-2-oxo-1H-indol-3-ylidene)amino]phenyl]-3-(4-sulfamoylphenyl)urea?
The InChIKey is LUBNKYUGIOPGML-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN5O4S/c22-12-1-10-18-17(11-12)19(20(28)27-18)24-13-2-4-14(5-3-13)25-21(29)26-15-6-8-16(9-7-15)32(23,30)31/h1-11H,(H2,23,30,31)(H,24,27,28)(H2,25,26,29).
What are the key properties of 1-[4-[(5-fluoro-2-oxo-1H-indol-3-ylidene)amino]phenyl]-3-(4-sulfamoylphenyl)urea?
1-[4-[(5-fluoro-2-oxo-1H-indol-3-ylidene)amino]phenyl]-3-(4-sulfamoylphenyl)urea has a molecular weight of 453.46 g/mol, XLogP of 3.19, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(5-fluoro-2-oxo-1H-indol-3-ylidene)amino]phenyl]-3-(4-sulfamoylphenyl)urea is sourced from PubChem (CID 137091070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).