oxido-[2-(phenylmethoxysulfamoyl)ethoxyamino]-propan-2-yliminoazanium

C12H20N4O5S — CID 71457302

IUPACoxido-[2-(phenylmethoxysulfamoyl)ethoxyamino]-propan-2-yliminoazanium
SMILESCC(C)/N=[N+](\[O-])NOCCS(=O)(=O)NOCc1ccccc1
InChIInChI=1S/C12H20N4O5S/c1-11(2)13-16(17)14-20-8-9-22(18,19)15-21-10-12-6-4-3-5-7-12/h3-7,11,15H,8-10H2,1-2H3,(H,13,14)
InChIKeyFDGOBVLSKBVFGC-UHFFFAOYSA-N
MW332.38 g/mol
LogP0.84
Rot. Bonds10

About oxido-[2-(phenylmethoxysulfamoyl)ethoxyamino]-propan-2-yliminoazanium

oxido-[2-(phenylmethoxysulfamoyl)ethoxyamino]-propan-2-yliminoazanium (PubChem CID 71457302) has the molecular formula C12H20N4O5S and a molecular weight of 332.38 g/mol. Its IUPAC name is oxido-[2-(phenylmethoxysulfamoyl)ethoxyamino]-propan-2-yliminoazanium.

Molecular Properties

Compound Nameoxido-[2-(phenylmethoxysulfamoyl)ethoxyamino]-propan-2-yliminoazanium
PubChem CID71457302
Molecular FormulaC12H20N4O5S
Molecular Weight332.38 g/mol
Exact Mass332.12
IUPAC Nameoxido-[2-(phenylmethoxysulfamoyl)ethoxyamino]-propan-2-yliminoazanium
SMILESCC(C)/N=[N+](\[O-])NOCCS(=O)(=O)NOCc1ccccc1
InChIInChI=1S/C12H20N4O5S/c1-11(2)13-16(17)14-20-8-9-22(18,19)15-21-10-12-6-4-3-5-7-12/h3-7,11,15H,8-10H2,1-2H3,(H,13,14)
InChIKeyFDGOBVLSKBVFGC-UHFFFAOYSA-N
XLogP0.84
TPSA115.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-methoxy-N-phenylmethoxyethanesulfonamide
CID 64973771
2-methyl-N-phenylmethoxypropane-1-sulfonamide
CID 64973774
4-(phenylmethoxysulfamoyl)butanoic acid
CID 64974140
(diethylsulfamoylamino)oxymethylbenzene
CID 60713784
2-iodo-N-[2-(phenylmethoxysulfamoyl)ethyl]acetamide
CID 11610982
4-bromo-N-phenylmethoxybenzenesulfonamide
CID 45378388
2-methylsulfonyl-N-phenylmethoxybenzenesulfonamide
CID 129056966
3-methyl-2-(2-phenylmethoxyethylsulfonylamino)butanoic acid
CID 122067769
benzyl 2-methyl-3-(sulfamoylamino)propanoate
CID 174669521
2,4,6-trimethyl-N-phenylmethoxybenzenesulfonamide
CID 60681294
2-methyl-3-(phenylmethoxyamino)propanoic acid
CID 21019710
2-methoxy-N-(1-phenylethyl)ethanesulfonamide
CID 71683981

Frequently Asked Questions

What is the IUPAC name of oxido-[2-(phenylmethoxysulfamoyl)ethoxyamino]-propan-2-yliminoazanium?
The IUPAC name of oxido-[2-(phenylmethoxysulfamoyl)ethoxyamino]-propan-2-yliminoazanium (CID 71457302) is oxido-[2-(phenylmethoxysulfamoyl)ethoxyamino]-propan-2-yliminoazanium.
What is the SMILES notation for oxido-[2-(phenylmethoxysulfamoyl)ethoxyamino]-propan-2-yliminoazanium?
The canonical SMILES for oxido-[2-(phenylmethoxysulfamoyl)ethoxyamino]-propan-2-yliminoazanium is CC(C)/N=[N+](\[O-])NOCCS(=O)(=O)NOCc1ccccc1.
What is the InChIKey of oxido-[2-(phenylmethoxysulfamoyl)ethoxyamino]-propan-2-yliminoazanium?
The InChIKey is FDGOBVLSKBVFGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O5S/c1-11(2)13-16(17)14-20-8-9-22(18,19)15-21-10-12-6-4-3-5-7-12/h3-7,11,15H,8-10H2,1-2H3,(H,13,14).
What are the key properties of oxido-[2-(phenylmethoxysulfamoyl)ethoxyamino]-propan-2-yliminoazanium?
oxido-[2-(phenylmethoxysulfamoyl)ethoxyamino]-propan-2-yliminoazanium has a molecular weight of 332.38 g/mol, XLogP of 0.84, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for oxido-[2-(phenylmethoxysulfamoyl)ethoxyamino]-propan-2-yliminoazanium is sourced from PubChem (CID 71457302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).