methyl 4-[[[benzenesulfonamido(phenyl)methylidene]amino]methyl]benzoate

C22H20N2O4S — CID 3385987

IUPACmethyl 4-[[[benzenesulfonamido(phenyl)methylidene]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(C/N=C(\NS(=O)(=O)c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C22H20N2O4S/c1-28-22(25)19-14-12-17(13-15-19)16-23-21(18-8-4-2-5-9-18)24-29(26,27)20-10-6-3-7-11-20/h2-15H,16H2,1H3,(H,23,24)
InChIKeyJIVGNQFABXTEGU-UHFFFAOYSA-N
MW408.48 g/mol
LogP3.40
Rot. Bonds6

About methyl 4-[[[benzenesulfonamido(phenyl)methylidene]amino]methyl]benzoate

methyl 4-[[[benzenesulfonamido(phenyl)methylidene]amino]methyl]benzoate (PubChem CID 3385987) has the molecular formula C22H20N2O4S and a molecular weight of 408.48 g/mol. Its IUPAC name is methyl 4-[[[benzenesulfonamido(phenyl)methylidene]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[[benzenesulfonamido(phenyl)methylidene]amino]methyl]benzoate
PubChem CID3385987
Molecular FormulaC22H20N2O4S
Molecular Weight408.48 g/mol
Exact Mass408.11
IUPAC Namemethyl 4-[[[benzenesulfonamido(phenyl)methylidene]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(C/N=C(\NS(=O)(=O)c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C22H20N2O4S/c1-28-22(25)19-14-12-17(13-15-19)16-23-21(18-8-4-2-5-9-18)24-29(26,27)20-10-6-3-7-11-20/h2-15H,16H2,1H3,(H,23,24)
InChIKeyJIVGNQFABXTEGU-UHFFFAOYSA-N
XLogP3.40
TPSA84.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[benzenesulfonamido(phenyl)methylidene]amino]methyl]benzoate?
The IUPAC name of methyl 4-[[[benzenesulfonamido(phenyl)methylidene]amino]methyl]benzoate (CID 3385987) is methyl 4-[[[benzenesulfonamido(phenyl)methylidene]amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[[benzenesulfonamido(phenyl)methylidene]amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[[benzenesulfonamido(phenyl)methylidene]amino]methyl]benzoate is COC(=O)c1ccc(C/N=C(\NS(=O)(=O)c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of methyl 4-[[[benzenesulfonamido(phenyl)methylidene]amino]methyl]benzoate?
The InChIKey is JIVGNQFABXTEGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O4S/c1-28-22(25)19-14-12-17(13-15-19)16-23-21(18-8-4-2-5-9-18)24-29(26,27)20-10-6-3-7-11-20/h2-15H,16H2,1H3,(H,23,24).
What are the key properties of methyl 4-[[[benzenesulfonamido(phenyl)methylidene]amino]methyl]benzoate?
methyl 4-[[[benzenesulfonamido(phenyl)methylidene]amino]methyl]benzoate has a molecular weight of 408.48 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[benzenesulfonamido(phenyl)methylidene]amino]methyl]benzoate is sourced from PubChem (CID 3385987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).