N'-[amino-[(4-methoxyphenyl)methyl]amino]-4-bromo-2-sulfamoylpyridine-3-carboximidamide;ethanimine

C16H22BrN7O3S — CID 144893624

IUPACN'-[amino-[(4-methoxyphenyl)methyl]amino]-4-bromo-2-sulfamoylpyridine-3-carboximidamide;ethanimine
SMILESCOc1ccc(CN(N)/N=C(\N)c2c(Br)ccnc2S(N)(=O)=O)cc1.[H]/N=C/C
InChIInChI=1S/C14H17BrN6O3S.C2H5N/c1-24-10-4-2-9(3-5-10)8-21(17)20-13(16)12-11(15)6-7-19-14(12)25(18,22)23;1-2-3/h2-7H,8,17H2,1H3,(H2,16,20)(H2,18,22,23);2-3H,1H3/b;3-2+
InChIKeyCAFQIOWWDVWGKI-ZPYUXNTASA-N
MW472.37 g/mol
LogP1.15
Rot. Bonds6

About N'-[amino-[(4-methoxyphenyl)methyl]amino]-4-bromo-2-sulfamoylpyridine-3-carboximidamide;ethanimine

N'-[amino-[(4-methoxyphenyl)methyl]amino]-4-bromo-2-sulfamoylpyridine-3-carboximidamide;ethanimine (PubChem CID 144893624) has the molecular formula C16H22BrN7O3S and a molecular weight of 472.37 g/mol. Its IUPAC name is N'-[amino-[(4-methoxyphenyl)methyl]amino]-4-bromo-2-sulfamoylpyridine-3-carboximidamide;ethanimine.

Molecular Properties

Compound NameN'-[amino-[(4-methoxyphenyl)methyl]amino]-4-bromo-2-sulfamoylpyridine-3-carboximidamide;ethanimine
PubChem CID144893624
Molecular FormulaC16H22BrN7O3S
Molecular Weight472.37 g/mol
Exact Mass471.07
IUPAC NameN'-[amino-[(4-methoxyphenyl)methyl]amino]-4-bromo-2-sulfamoylpyridine-3-carboximidamide;ethanimine
SMILESCOc1ccc(CN(N)/N=C(\N)c2c(Br)ccnc2S(N)(=O)=O)cc1.[H]/N=C/C
InChIInChI=1S/C14H17BrN6O3S.C2H5N/c1-24-10-4-2-9(3-5-10)8-21(17)20-13(16)12-11(15)6-7-19-14(12)25(18,22)23;1-2-3/h2-7H,8,17H2,1H3,(H2,16,20)(H2,18,22,23);2-3H,1H3/b;3-2+
InChIKeyCAFQIOWWDVWGKI-ZPYUXNTASA-N
XLogP1.15
TPSA173.77 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.37
LogP ≤ 51.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[amino-[(4-methoxyphenyl)methyl]amino]-4-bromo-2-sulfamoylpyridine-3-carboximidamide;ethanimine?
The IUPAC name of N'-[amino-[(4-methoxyphenyl)methyl]amino]-4-bromo-2-sulfamoylpyridine-3-carboximidamide;ethanimine (CID 144893624) is N'-[amino-[(4-methoxyphenyl)methyl]amino]-4-bromo-2-sulfamoylpyridine-3-carboximidamide;ethanimine.
What is the SMILES notation for N'-[amino-[(4-methoxyphenyl)methyl]amino]-4-bromo-2-sulfamoylpyridine-3-carboximidamide;ethanimine?
The canonical SMILES for N'-[amino-[(4-methoxyphenyl)methyl]amino]-4-bromo-2-sulfamoylpyridine-3-carboximidamide;ethanimine is COc1ccc(CN(N)/N=C(\N)c2c(Br)ccnc2S(N)(=O)=O)cc1.[H]/N=C/C.
What is the InChIKey of N'-[amino-[(4-methoxyphenyl)methyl]amino]-4-bromo-2-sulfamoylpyridine-3-carboximidamide;ethanimine?
The InChIKey is CAFQIOWWDVWGKI-ZPYUXNTASA-N. The full InChI is InChI=1S/C14H17BrN6O3S.C2H5N/c1-24-10-4-2-9(3-5-10)8-21(17)20-13(16)12-11(15)6-7-19-14(12)25(18,22)23;1-2-3/h2-7H,8,17H2,1H3,(H2,16,20)(H2,18,22,23);2-3H,1H3/b;3-2+.
What are the key properties of N'-[amino-[(4-methoxyphenyl)methyl]amino]-4-bromo-2-sulfamoylpyridine-3-carboximidamide;ethanimine?
N'-[amino-[(4-methoxyphenyl)methyl]amino]-4-bromo-2-sulfamoylpyridine-3-carboximidamide;ethanimine has a molecular weight of 472.37 g/mol, XLogP of 1.15, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[amino-[(4-methoxyphenyl)methyl]amino]-4-bromo-2-sulfamoylpyridine-3-carboximidamide;ethanimine is sourced from PubChem (CID 144893624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).