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

C21H17N5O4S — CID 137091066

IUPAC1-[4-[(2-oxo-1H-indol-3-ylidene)amino]phenyl]-3-(4-sulfamoylphenyl)urea
SMILESNS(=O)(=O)c1ccc(NC(=O)Nc2ccc(/N=C3\C(=O)Nc4ccccc43)cc2)cc1
InChIInChI=1S/C21H17N5O4S/c22-31(29,30)16-11-9-15(10-12-16)25-21(28)24-14-7-5-13(6-8-14)23-19-17-3-1-2-4-18(17)26-20(19)27/h1-12H,(H2,22,29,30)(H,23,26,27)(H2,24,25,28)
InChIKeyPCRCEEOBUWVCSV-UHFFFAOYSA-N
MW435.47 g/mol
LogP3.05
Rot. Bonds4

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

1-[4-[(2-oxo-1H-indol-3-ylidene)amino]phenyl]-3-(4-sulfamoylphenyl)urea (PubChem CID 137091066) has the molecular formula C21H17N5O4S and a molecular weight of 435.47 g/mol. Its IUPAC name is 1-[4-[(2-oxo-1H-indol-3-ylidene)amino]phenyl]-3-(4-sulfamoylphenyl)urea.

Molecular Properties

Compound Name1-[4-[(2-oxo-1H-indol-3-ylidene)amino]phenyl]-3-(4-sulfamoylphenyl)urea
PubChem CID137091066
Molecular FormulaC21H17N5O4S
Molecular Weight435.47 g/mol
Exact Mass435.10
IUPAC Name1-[4-[(2-oxo-1H-indol-3-ylidene)amino]phenyl]-3-(4-sulfamoylphenyl)urea
SMILESNS(=O)(=O)c1ccc(NC(=O)Nc2ccc(/N=C3\C(=O)Nc4ccccc43)cc2)cc1
InChIInChI=1S/C21H17N5O4S/c22-31(29,30)16-11-9-15(10-12-16)25-21(28)24-14-7-5-13(6-8-14)23-19-17-3-1-2-4-18(17)26-20(19)27/h1-12H,(H2,22,29,30)(H,23,26,27)(H2,24,25,28)
InChIKeyPCRCEEOBUWVCSV-UHFFFAOYSA-N
XLogP3.05
TPSA142.75 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.47
LogP ≤ 53.05
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-[(2-oxo-1H-indol-3-ylidene)amino]phenyl]-3-(4-sulfamoylphenyl)urea?
The IUPAC name of 1-[4-[(2-oxo-1H-indol-3-ylidene)amino]phenyl]-3-(4-sulfamoylphenyl)urea (CID 137091066) is 1-[4-[(2-oxo-1H-indol-3-ylidene)amino]phenyl]-3-(4-sulfamoylphenyl)urea.
What is the SMILES notation for 1-[4-[(2-oxo-1H-indol-3-ylidene)amino]phenyl]-3-(4-sulfamoylphenyl)urea?
The canonical SMILES for 1-[4-[(2-oxo-1H-indol-3-ylidene)amino]phenyl]-3-(4-sulfamoylphenyl)urea is NS(=O)(=O)c1ccc(NC(=O)Nc2ccc(/N=C3\C(=O)Nc4ccccc43)cc2)cc1.
What is the InChIKey of 1-[4-[(2-oxo-1H-indol-3-ylidene)amino]phenyl]-3-(4-sulfamoylphenyl)urea?
The InChIKey is PCRCEEOBUWVCSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5O4S/c22-31(29,30)16-11-9-15(10-12-16)25-21(28)24-14-7-5-13(6-8-14)23-19-17-3-1-2-4-18(17)26-20(19)27/h1-12H,(H2,22,29,30)(H,23,26,27)(H2,24,25,28).
What are the key properties of 1-[4-[(2-oxo-1H-indol-3-ylidene)amino]phenyl]-3-(4-sulfamoylphenyl)urea?
1-[4-[(2-oxo-1H-indol-3-ylidene)amino]phenyl]-3-(4-sulfamoylphenyl)urea has a molecular weight of 435.47 g/mol, XLogP of 3.05, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2-oxo-1H-indol-3-ylidene)amino]phenyl]-3-(4-sulfamoylphenyl)urea is sourced from PubChem (CID 137091066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).