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

C29H22N6O4S — CID 155550927

IUPAC1-[4-[[1-[(4-cyanophenyl)methyl]-2-oxoindol-3-ylidene]amino]phenyl]-3-(4-sulfamoylphenyl)urea
SMILESN#Cc1ccc(CN2C(=O)/C(=N\c3ccc(NC(=O)Nc4ccc(S(N)(=O)=O)cc4)cc3)c3ccccc32)cc1
InChIInChI=1S/C29H22N6O4S/c30-17-19-5-7-20(8-6-19)18-35-26-4-2-1-3-25(26)27(28(35)36)32-21-9-11-22(12-10-21)33-29(37)34-23-13-15-24(16-14-23)40(31,38)39/h1-16H,18H2,(H2,31,38,39)(H2,33,34,37)/b32-27-
InChIKeyPWDSWILKMGWZLG-MXNGAVTRSA-N
MW550.60 g/mol
LogP4.52
Rot. Bonds6

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

1-[4-[[1-[(4-cyanophenyl)methyl]-2-oxoindol-3-ylidene]amino]phenyl]-3-(4-sulfamoylphenyl)urea (PubChem CID 155550927) has the molecular formula C29H22N6O4S and a molecular weight of 550.60 g/mol. Its IUPAC name is 1-[4-[[1-[(4-cyanophenyl)methyl]-2-oxoindol-3-ylidene]amino]phenyl]-3-(4-sulfamoylphenyl)urea.

Molecular Properties

Compound Name1-[4-[[1-[(4-cyanophenyl)methyl]-2-oxoindol-3-ylidene]amino]phenyl]-3-(4-sulfamoylphenyl)urea
PubChem CID155550927
Molecular FormulaC29H22N6O4S
Molecular Weight550.60 g/mol
Exact Mass550.14
IUPAC Name1-[4-[[1-[(4-cyanophenyl)methyl]-2-oxoindol-3-ylidene]amino]phenyl]-3-(4-sulfamoylphenyl)urea
SMILESN#Cc1ccc(CN2C(=O)/C(=N\c3ccc(NC(=O)Nc4ccc(S(N)(=O)=O)cc4)cc3)c3ccccc32)cc1
InChIInChI=1S/C29H22N6O4S/c30-17-19-5-7-20(8-6-19)18-35-26-4-2-1-3-25(26)27(28(35)36)32-21-9-11-22(12-10-21)33-29(37)34-23-13-15-24(16-14-23)40(31,38)39/h1-16H,18H2,(H2,31,38,39)(H2,33,34,37)/b32-27-
InChIKeyPWDSWILKMGWZLG-MXNGAVTRSA-N
XLogP4.52
TPSA157.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.60
LogP ≤ 54.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-cyanophenyl)methyl]-2-oxoindol-3-ylidene]amino]phenyl]-3-(4-sulfamoylphenyl)urea?
The IUPAC name of 1-[4-[[1-[(4-cyanophenyl)methyl]-2-oxoindol-3-ylidene]amino]phenyl]-3-(4-sulfamoylphenyl)urea (CID 155550927) is 1-[4-[[1-[(4-cyanophenyl)methyl]-2-oxoindol-3-ylidene]amino]phenyl]-3-(4-sulfamoylphenyl)urea.
What is the SMILES notation for 1-[4-[[1-[(4-cyanophenyl)methyl]-2-oxoindol-3-ylidene]amino]phenyl]-3-(4-sulfamoylphenyl)urea?
The canonical SMILES for 1-[4-[[1-[(4-cyanophenyl)methyl]-2-oxoindol-3-ylidene]amino]phenyl]-3-(4-sulfamoylphenyl)urea is N#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-cyanophenyl)methyl]-2-oxoindol-3-ylidene]amino]phenyl]-3-(4-sulfamoylphenyl)urea?
The InChIKey is PWDSWILKMGWZLG-MXNGAVTRSA-N. The full InChI is InChI=1S/C29H22N6O4S/c30-17-19-5-7-20(8-6-19)18-35-26-4-2-1-3-25(26)27(28(35)36)32-21-9-11-22(12-10-21)33-29(37)34-23-13-15-24(16-14-23)40(31,38)39/h1-16H,18H2,(H2,31,38,39)(H2,33,34,37)/b32-27-.
What are the key properties of 1-[4-[[1-[(4-cyanophenyl)methyl]-2-oxoindol-3-ylidene]amino]phenyl]-3-(4-sulfamoylphenyl)urea?
1-[4-[[1-[(4-cyanophenyl)methyl]-2-oxoindol-3-ylidene]amino]phenyl]-3-(4-sulfamoylphenyl)urea has a molecular weight of 550.60 g/mol, XLogP of 4.52, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[1-[(4-cyanophenyl)methyl]-2-oxoindol-3-ylidene]amino]phenyl]-3-(4-sulfamoylphenyl)urea is sourced from PubChem (CID 155550927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).