1-[4-[[1-[(4-methylphenyl)methyl]-2-oxoindol-3-ylidene]amino]phenyl]-3-(4-sulfamoylphenyl)urea

C29H25N5O4S — CID 155547486

IUPAC1-[4-[[1-[(4-methylphenyl)methyl]-2-oxoindol-3-ylidene]amino]phenyl]-3-(4-sulfamoylphenyl)urea
SMILESCc1ccc(CN2C(=O)/C(=N\c3ccc(NC(=O)Nc4ccc(S(N)(=O)=O)cc4)cc3)c3ccccc32)cc1
InChIInChI=1S/C29H25N5O4S/c1-19-6-8-20(9-7-19)18-34-26-5-3-2-4-25(26)27(28(34)35)31-21-10-12-22(13-11-21)32-29(36)33-23-14-16-24(17-15-23)39(30,37)38/h2-17H,18H2,1H3,(H2,30,37,38)(H2,32,33,36)/b31-27-
InChIKeyBATWGJOVDULBIQ-QVTSOHHYSA-N
MW539.62 g/mol
LogP4.95
Rot. Bonds6

About 1-[4-[[1-[(4-methylphenyl)methyl]-2-oxoindol-3-ylidene]amino]phenyl]-3-(4-sulfamoylphenyl)urea

1-[4-[[1-[(4-methylphenyl)methyl]-2-oxoindol-3-ylidene]amino]phenyl]-3-(4-sulfamoylphenyl)urea (PubChem CID 155547486) has the molecular formula C29H25N5O4S and a molecular weight of 539.62 g/mol. Its IUPAC name is 1-[4-[[1-[(4-methylphenyl)methyl]-2-oxoindol-3-ylidene]amino]phenyl]-3-(4-sulfamoylphenyl)urea.

Molecular Properties

Compound Name1-[4-[[1-[(4-methylphenyl)methyl]-2-oxoindol-3-ylidene]amino]phenyl]-3-(4-sulfamoylphenyl)urea
PubChem CID155547486
Molecular FormulaC29H25N5O4S
Molecular Weight539.62 g/mol
Exact Mass539.16
IUPAC Name1-[4-[[1-[(4-methylphenyl)methyl]-2-oxoindol-3-ylidene]amino]phenyl]-3-(4-sulfamoylphenyl)urea
SMILESCc1ccc(CN2C(=O)/C(=N\c3ccc(NC(=O)Nc4ccc(S(N)(=O)=O)cc4)cc3)c3ccccc32)cc1
InChIInChI=1S/C29H25N5O4S/c1-19-6-8-20(9-7-19)18-34-26-5-3-2-4-25(26)27(28(34)35)31-21-10-12-22(13-11-21)32-29(36)33-23-14-16-24(17-15-23)39(30,37)38/h2-17H,18H2,1H3,(H2,30,37,38)(H2,32,33,36)/b31-27-
InChIKeyBATWGJOVDULBIQ-QVTSOHHYSA-N
XLogP4.95
TPSA133.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.62
LogP ≤ 54.95
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-[(4-methylphenyl)methyl]-2-oxoindol-3-ylidene]amino]phenyl]-3-(4-sulfamoylphenyl)urea?
The IUPAC name of 1-[4-[[1-[(4-methylphenyl)methyl]-2-oxoindol-3-ylidene]amino]phenyl]-3-(4-sulfamoylphenyl)urea (CID 155547486) is 1-[4-[[1-[(4-methylphenyl)methyl]-2-oxoindol-3-ylidene]amino]phenyl]-3-(4-sulfamoylphenyl)urea.
What is the SMILES notation for 1-[4-[[1-[(4-methylphenyl)methyl]-2-oxoindol-3-ylidene]amino]phenyl]-3-(4-sulfamoylphenyl)urea?
The canonical SMILES for 1-[4-[[1-[(4-methylphenyl)methyl]-2-oxoindol-3-ylidene]amino]phenyl]-3-(4-sulfamoylphenyl)urea is Cc1ccc(CN2C(=O)/C(=N\c3ccc(NC(=O)Nc4ccc(S(N)(=O)=O)cc4)cc3)c3ccccc32)cc1.
What is the InChIKey of 1-[4-[[1-[(4-methylphenyl)methyl]-2-oxoindol-3-ylidene]amino]phenyl]-3-(4-sulfamoylphenyl)urea?
The InChIKey is BATWGJOVDULBIQ-QVTSOHHYSA-N. The full InChI is InChI=1S/C29H25N5O4S/c1-19-6-8-20(9-7-19)18-34-26-5-3-2-4-25(26)27(28(34)35)31-21-10-12-22(13-11-21)32-29(36)33-23-14-16-24(17-15-23)39(30,37)38/h2-17H,18H2,1H3,(H2,30,37,38)(H2,32,33,36)/b31-27-.
What are the key properties of 1-[4-[[1-[(4-methylphenyl)methyl]-2-oxoindol-3-ylidene]amino]phenyl]-3-(4-sulfamoylphenyl)urea?
1-[4-[[1-[(4-methylphenyl)methyl]-2-oxoindol-3-ylidene]amino]phenyl]-3-(4-sulfamoylphenyl)urea has a molecular weight of 539.62 g/mol, XLogP of 4.95, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[1-[(4-methylphenyl)methyl]-2-oxoindol-3-ylidene]amino]phenyl]-3-(4-sulfamoylphenyl)urea is sourced from PubChem (CID 155547486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).