phenyl (NE)-N-[[5-[(E)-phenoxyperoxysulfanyliminomethyl]-3H-pyrrol-2-yl]methylidene]sulfamate

C18H15N3O6S2 — CID 18719079

IUPACphenyl (NE)-N-[[5-[(E)-phenoxyperoxysulfanyliminomethyl]-3H-pyrrol-2-yl]methylidene]sulfamate
SMILESO=S(=O)(/N=C/C1=NC(/C=N/SOOOc2ccccc2)=CC1)Oc1ccccc1
InChIInChI=1S/C18H15N3O6S2/c22-29(23,25-18-9-5-2-6-10-18)20-14-16-12-11-15(21-16)13-19-28-27-26-24-17-7-3-1-4-8-17/h1-11,13-14H,12H2/b19-13+,20-14+
InChIKeyAWMFOVRBQAMTEC-IWGRKNQJSA-N
MW433.47 g/mol
LogP3.69
Rot. Bonds10

About phenyl (NE)-N-[[5-[(E)-phenoxyperoxysulfanyliminomethyl]-3H-pyrrol-2-yl]methylidene]sulfamate

phenyl (NE)-N-[[5-[(E)-phenoxyperoxysulfanyliminomethyl]-3H-pyrrol-2-yl]methylidene]sulfamate (PubChem CID 18719079) has the molecular formula C18H15N3O6S2 and a molecular weight of 433.47 g/mol. Its IUPAC name is phenyl (NE)-N-[[5-[(E)-phenoxyperoxysulfanyliminomethyl]-3H-pyrrol-2-yl]methylidene]sulfamate.

Molecular Properties

Compound Namephenyl (NE)-N-[[5-[(E)-phenoxyperoxysulfanyliminomethyl]-3H-pyrrol-2-yl]methylidene]sulfamate
PubChem CID18719079
Molecular FormulaC18H15N3O6S2
Molecular Weight433.47 g/mol
Exact Mass433.04
IUPAC Namephenyl (NE)-N-[[5-[(E)-phenoxyperoxysulfanyliminomethyl]-3H-pyrrol-2-yl]methylidene]sulfamate
SMILESO=S(=O)(/N=C/C1=NC(/C=N/SOOOc2ccccc2)=CC1)Oc1ccccc1
InChIInChI=1S/C18H15N3O6S2/c22-29(23,25-18-9-5-2-6-10-18)20-14-16-12-11-15(21-16)13-19-28-27-26-24-17-7-3-1-4-8-17/h1-11,13-14H,12H2/b19-13+,20-14+
InChIKeyAWMFOVRBQAMTEC-IWGRKNQJSA-N
XLogP3.69
TPSA108.14 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.47
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of phenyl (NE)-N-[[5-[(E)-phenoxyperoxysulfanyliminomethyl]-3H-pyrrol-2-yl]methylidene]sulfamate?
The IUPAC name of phenyl (NE)-N-[[5-[(E)-phenoxyperoxysulfanyliminomethyl]-3H-pyrrol-2-yl]methylidene]sulfamate (CID 18719079) is phenyl (NE)-N-[[5-[(E)-phenoxyperoxysulfanyliminomethyl]-3H-pyrrol-2-yl]methylidene]sulfamate.
What is the SMILES notation for phenyl (NE)-N-[[5-[(E)-phenoxyperoxysulfanyliminomethyl]-3H-pyrrol-2-yl]methylidene]sulfamate?
The canonical SMILES for phenyl (NE)-N-[[5-[(E)-phenoxyperoxysulfanyliminomethyl]-3H-pyrrol-2-yl]methylidene]sulfamate is O=S(=O)(/N=C/C1=NC(/C=N/SOOOc2ccccc2)=CC1)Oc1ccccc1.
What is the InChIKey of phenyl (NE)-N-[[5-[(E)-phenoxyperoxysulfanyliminomethyl]-3H-pyrrol-2-yl]methylidene]sulfamate?
The InChIKey is AWMFOVRBQAMTEC-IWGRKNQJSA-N. The full InChI is InChI=1S/C18H15N3O6S2/c22-29(23,25-18-9-5-2-6-10-18)20-14-16-12-11-15(21-16)13-19-28-27-26-24-17-7-3-1-4-8-17/h1-11,13-14H,12H2/b19-13+,20-14+.
What are the key properties of phenyl (NE)-N-[[5-[(E)-phenoxyperoxysulfanyliminomethyl]-3H-pyrrol-2-yl]methylidene]sulfamate?
phenyl (NE)-N-[[5-[(E)-phenoxyperoxysulfanyliminomethyl]-3H-pyrrol-2-yl]methylidene]sulfamate has a molecular weight of 433.47 g/mol, XLogP of 3.69, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl (NE)-N-[[5-[(E)-phenoxyperoxysulfanyliminomethyl]-3H-pyrrol-2-yl]methylidene]sulfamate is sourced from PubChem (CID 18719079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).