[[2-[(Z)-N-methoxy-C-methylcarbonimidoyl]phenyl]-phenyl-λ3-iodanyl] 4-methylbenzenesulfonate

C22H22INO4S — CID 122367143

IUPAC[[2-[(Z)-N-methoxy-C-methylcarbonimidoyl]phenyl]-phenyl-λ3-iodanyl] 4-methylbenzenesulfonate
SMILESCO/N=C(/C)c1ccccc1I(OS(=O)(=O)c1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C22H22INO4S/c1-17-13-15-20(16-14-17)29(25,26)28-23(19-9-5-4-6-10-19)22-12-8-7-11-21(22)18(2)24-27-3/h4-16H,1-3H3/b24-18-
InChIKeyKHHAUHKLNJQFJN-MOHJPFBDSA-N
MW523.39 g/mol
LogP5.23
Rot. Bonds7

About [[2-[(Z)-N-methoxy-C-methylcarbonimidoyl]phenyl]-phenyl-λ3-iodanyl] 4-methylbenzenesulfonate

[[2-[(Z)-N-methoxy-C-methylcarbonimidoyl]phenyl]-phenyl-λ3-iodanyl] 4-methylbenzenesulfonate (PubChem CID 122367143) has the molecular formula C22H22INO4S and a molecular weight of 523.39 g/mol. Its IUPAC name is [[2-[(Z)-N-methoxy-C-methylcarbonimidoyl]phenyl]-phenyl-λ3-iodanyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[[2-[(Z)-N-methoxy-C-methylcarbonimidoyl]phenyl]-phenyl-λ3-iodanyl] 4-methylbenzenesulfonate
PubChem CID122367143
Molecular FormulaC22H22INO4S
Molecular Weight523.39 g/mol
Exact Mass523.03
IUPAC Name[[2-[(Z)-N-methoxy-C-methylcarbonimidoyl]phenyl]-phenyl-λ3-iodanyl] 4-methylbenzenesulfonate
SMILESCO/N=C(/C)c1ccccc1I(OS(=O)(=O)c1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C22H22INO4S/c1-17-13-15-20(16-14-17)29(25,26)28-23(19-9-5-4-6-10-19)22-12-8-7-11-21(22)18(2)24-27-3/h4-16H,1-3H3/b24-18-
InChIKeyKHHAUHKLNJQFJN-MOHJPFBDSA-N
XLogP5.23
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.39
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [[2-[(Z)-N-methoxy-C-methylcarbonimidoyl]phenyl]-phenyl-λ3-iodanyl] 4-methylbenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(5-methylfuran-2-yl)-phenyl-λ3-iodanyl] 4-methylbenzenesulfonate
CID 134930140
[phenyl-[2,4,6-tri(propan-2-yl)phenyl]-λ3-iodanyl] 4-methylbenzenesulfonate
CID 153461158
S-[2-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl] 4-methylbenzenecarbothioate
CID 177436711
methyl (E)-3-amino-2-[(4-methylphenyl)sulfonyloxy-phenyl-lambda3-iodanyl]but-2-enoate
CID 15354605
(NE)-4-methyl-N-[1-(2-methylphenyl)ethylidene]benzenesulfonamide
CID 155906264
[bis(4-tert-butylphenyl)-λ3-iodanyl] 4-methylbenzenesulfonate
CID 139822492
CID 172832432
CID 172832432
[(2-methylphenyl)-phenyl-λ3-iodanyl] trifluoromethanesulfonate
CID 142667561
[hydroxy-(3-methylphenyl)-lambda3-iodanyl] 4-methylbenzenesulfonate
CID 13334086
(diphenyl-λ3-iodanyl) methyl sulfate
CID 140653140
[(2-cyanophenyl)-(2,4,6-trimethoxyphenyl)-λ3-iodanyl] 4-methylbenzenesulfonate
CID 171772504
ethyl (E)-3-amino-2-[(4-methylphenyl)sulfonyloxy-phenyl-λ3-iodanyl]but-2-enoate
CID 134935152

Frequently Asked Questions

What is the IUPAC name of [[2-[(Z)-N-methoxy-C-methylcarbonimidoyl]phenyl]-phenyl-λ3-iodanyl] 4-methylbenzenesulfonate?
The IUPAC name of [[2-[(Z)-N-methoxy-C-methylcarbonimidoyl]phenyl]-phenyl-λ3-iodanyl] 4-methylbenzenesulfonate (CID 122367143) is [[2-[(Z)-N-methoxy-C-methylcarbonimidoyl]phenyl]-phenyl-λ3-iodanyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [[2-[(Z)-N-methoxy-C-methylcarbonimidoyl]phenyl]-phenyl-λ3-iodanyl] 4-methylbenzenesulfonate?
The canonical SMILES for [[2-[(Z)-N-methoxy-C-methylcarbonimidoyl]phenyl]-phenyl-λ3-iodanyl] 4-methylbenzenesulfonate is CO/N=C(/C)c1ccccc1I(OS(=O)(=O)c1ccc(C)cc1)c1ccccc1.
What is the InChIKey of [[2-[(Z)-N-methoxy-C-methylcarbonimidoyl]phenyl]-phenyl-λ3-iodanyl] 4-methylbenzenesulfonate?
The InChIKey is KHHAUHKLNJQFJN-MOHJPFBDSA-N. The full InChI is InChI=1S/C22H22INO4S/c1-17-13-15-20(16-14-17)29(25,26)28-23(19-9-5-4-6-10-19)22-12-8-7-11-21(22)18(2)24-27-3/h4-16H,1-3H3/b24-18-.
What are the key properties of [[2-[(Z)-N-methoxy-C-methylcarbonimidoyl]phenyl]-phenyl-λ3-iodanyl] 4-methylbenzenesulfonate?
[[2-[(Z)-N-methoxy-C-methylcarbonimidoyl]phenyl]-phenyl-λ3-iodanyl] 4-methylbenzenesulfonate has a molecular weight of 523.39 g/mol, XLogP of 5.23, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-[(Z)-N-methoxy-C-methylcarbonimidoyl]phenyl]-phenyl-λ3-iodanyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 122367143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).