1-[4-[(1-benzyl-5-bromo-2-oxoindol-3-ylidene)amino]phenyl]-3-(4-sulfamoylphenyl)urea

C28H22BrN5O4S — CID 155563186

IUPAC1-[4-[(1-benzyl-5-bromo-2-oxoindol-3-ylidene)amino]phenyl]-3-(4-sulfamoylphenyl)urea
SMILESNS(=O)(=O)c1ccc(NC(=O)Nc2ccc(/N=C3\C(=O)N(Cc4ccccc4)c4ccc(Br)cc43)cc2)cc1
InChIInChI=1S/C28H22BrN5O4S/c29-19-6-15-25-24(16-19)26(27(35)34(25)17-18-4-2-1-3-5-18)31-20-7-9-21(10-8-20)32-28(36)33-22-11-13-23(14-12-22)39(30,37)38/h1-16H,17H2,(H2,30,37,38)(H2,32,33,36)/b31-26-
InChIKeyHCMURDGFGIQIRT-ZXPTYKNPSA-N
MW604.49 g/mol
LogP5.41
Rot. Bonds6

About 1-[4-[(1-benzyl-5-bromo-2-oxoindol-3-ylidene)amino]phenyl]-3-(4-sulfamoylphenyl)urea

1-[4-[(1-benzyl-5-bromo-2-oxoindol-3-ylidene)amino]phenyl]-3-(4-sulfamoylphenyl)urea (PubChem CID 155563186) has the molecular formula C28H22BrN5O4S and a molecular weight of 604.49 g/mol. Its IUPAC name is 1-[4-[(1-benzyl-5-bromo-2-oxoindol-3-ylidene)amino]phenyl]-3-(4-sulfamoylphenyl)urea.

Molecular Properties

Compound Name1-[4-[(1-benzyl-5-bromo-2-oxoindol-3-ylidene)amino]phenyl]-3-(4-sulfamoylphenyl)urea
PubChem CID155563186
Molecular FormulaC28H22BrN5O4S
Molecular Weight604.49 g/mol
Exact Mass603.06
IUPAC Name1-[4-[(1-benzyl-5-bromo-2-oxoindol-3-ylidene)amino]phenyl]-3-(4-sulfamoylphenyl)urea
SMILESNS(=O)(=O)c1ccc(NC(=O)Nc2ccc(/N=C3\C(=O)N(Cc4ccccc4)c4ccc(Br)cc43)cc2)cc1
InChIInChI=1S/C28H22BrN5O4S/c29-19-6-15-25-24(16-19)26(27(35)34(25)17-18-4-2-1-3-5-18)31-20-7-9-21(10-8-20)32-28(36)33-22-11-13-23(14-12-22)39(30,37)38/h1-16H,17H2,(H2,30,37,38)(H2,32,33,36)/b31-26-
InChIKeyHCMURDGFGIQIRT-ZXPTYKNPSA-N
XLogP5.41
TPSA133.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.49
LogP ≤ 55.41
H-Bond Donors ≤ 53
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-[(1-benzyl-5-bromo-2-oxoindol-3-ylidene)amino]phenyl]-3-(4-sulfamoylphenyl)urea?
The IUPAC name of 1-[4-[(1-benzyl-5-bromo-2-oxoindol-3-ylidene)amino]phenyl]-3-(4-sulfamoylphenyl)urea (CID 155563186) is 1-[4-[(1-benzyl-5-bromo-2-oxoindol-3-ylidene)amino]phenyl]-3-(4-sulfamoylphenyl)urea.
What is the SMILES notation for 1-[4-[(1-benzyl-5-bromo-2-oxoindol-3-ylidene)amino]phenyl]-3-(4-sulfamoylphenyl)urea?
The canonical SMILES for 1-[4-[(1-benzyl-5-bromo-2-oxoindol-3-ylidene)amino]phenyl]-3-(4-sulfamoylphenyl)urea is NS(=O)(=O)c1ccc(NC(=O)Nc2ccc(/N=C3\C(=O)N(Cc4ccccc4)c4ccc(Br)cc43)cc2)cc1.
What is the InChIKey of 1-[4-[(1-benzyl-5-bromo-2-oxoindol-3-ylidene)amino]phenyl]-3-(4-sulfamoylphenyl)urea?
The InChIKey is HCMURDGFGIQIRT-ZXPTYKNPSA-N. The full InChI is InChI=1S/C28H22BrN5O4S/c29-19-6-15-25-24(16-19)26(27(35)34(25)17-18-4-2-1-3-5-18)31-20-7-9-21(10-8-20)32-28(36)33-22-11-13-23(14-12-22)39(30,37)38/h1-16H,17H2,(H2,30,37,38)(H2,32,33,36)/b31-26-.
What are the key properties of 1-[4-[(1-benzyl-5-bromo-2-oxoindol-3-ylidene)amino]phenyl]-3-(4-sulfamoylphenyl)urea?
1-[4-[(1-benzyl-5-bromo-2-oxoindol-3-ylidene)amino]phenyl]-3-(4-sulfamoylphenyl)urea has a molecular weight of 604.49 g/mol, XLogP of 5.41, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(1-benzyl-5-bromo-2-oxoindol-3-ylidene)amino]phenyl]-3-(4-sulfamoylphenyl)urea is sourced from PubChem (CID 155563186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).