[2-[[amino-(methoxycarbonylamino)methylidene]amino]-1-(2-bromophenyl)ethyl] methanesulfonate

C12H16BrN3O5S — CID 88796038

IUPAC[2-[[amino-(methoxycarbonylamino)methylidene]amino]-1-(2-bromophenyl)ethyl] methanesulfonate
SMILESCOC(=O)N/C(N)=N/CC(OS(C)(=O)=O)c1ccccc1Br
InChIInChI=1S/C12H16BrN3O5S/c1-20-12(17)16-11(14)15-7-10(21-22(2,18)19)8-5-3-4-6-9(8)13/h3-6,10H,7H2,1-2H3,(H3,14,15,16,17)
InChIKeySAKQDCOKQQPEBP-UHFFFAOYSA-N
MW394.25 g/mol
LogP1.14
Rot. Bonds5

About [2-[[amino-(methoxycarbonylamino)methylidene]amino]-1-(2-bromophenyl)ethyl] methanesulfonate

[2-[[amino-(methoxycarbonylamino)methylidene]amino]-1-(2-bromophenyl)ethyl] methanesulfonate (PubChem CID 88796038) has the molecular formula C12H16BrN3O5S and a molecular weight of 394.25 g/mol. Its IUPAC name is [2-[[amino-(methoxycarbonylamino)methylidene]amino]-1-(2-bromophenyl)ethyl] methanesulfonate.

Molecular Properties

Compound Name[2-[[amino-(methoxycarbonylamino)methylidene]amino]-1-(2-bromophenyl)ethyl] methanesulfonate
PubChem CID88796038
Molecular FormulaC12H16BrN3O5S
Molecular Weight394.25 g/mol
Exact Mass393.00
IUPAC Name[2-[[amino-(methoxycarbonylamino)methylidene]amino]-1-(2-bromophenyl)ethyl] methanesulfonate
SMILESCOC(=O)N/C(N)=N/CC(OS(C)(=O)=O)c1ccccc1Br
InChIInChI=1S/C12H16BrN3O5S/c1-20-12(17)16-11(14)15-7-10(21-22(2,18)19)8-5-3-4-6-9(8)13/h3-6,10H,7H2,1-2H3,(H3,14,15,16,17)
InChIKeySAKQDCOKQQPEBP-UHFFFAOYSA-N
XLogP1.14
TPSA120.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.25
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

methyl N-[N'-[2-(2-bromophenyl)-2-hydroxyethyl]-N-methoxycarbonylcarbamimidoyl]carbamate
CID 70608448
3-(2-bromophenyl)-3-methoxypropanoic acid
CID 83844316
(2R)-2-(2-bromophenyl)-2-methoxyacetic acid
CID 124585261
[(4S)-4-(2-bromophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] methanesulfonate
CID 59315610
methyl 2-(2-bromophenyl)-2-(2,2,2-trifluoroethylamino)acetate
CID 54892807
2-(2-bromophenyl)-2-methoxy-N-methylethanamine
CID 62106932
ethyl 2-[(2-bromophenyl)-hydroxymethyl]prop-2-enoate
CID 43186313
methyl (2S)-2-(2-bromophenyl)-2-cyanoacetate
CID 97049195
ethyl 2-[acetyloxy-(2-bromophenyl)methyl]prop-2-enoate
CID 23649686
1-amino-2-(2-bromophenyl)-4-methylsulfonylpentan-3-ol
CID 104522710
methyl 2-[(2-bromophenyl)-(methylamino)methyl]butanoate
CID 116960444
methyl N-[4-[1-(2-bromophenyl)ethylamino]phenyl]carbamate
CID 43730312

Frequently Asked Questions

What is the IUPAC name of [2-[[amino-(methoxycarbonylamino)methylidene]amino]-1-(2-bromophenyl)ethyl] methanesulfonate?
The IUPAC name of [2-[[amino-(methoxycarbonylamino)methylidene]amino]-1-(2-bromophenyl)ethyl] methanesulfonate (CID 88796038) is [2-[[amino-(methoxycarbonylamino)methylidene]amino]-1-(2-bromophenyl)ethyl] methanesulfonate.
What is the SMILES notation for [2-[[amino-(methoxycarbonylamino)methylidene]amino]-1-(2-bromophenyl)ethyl] methanesulfonate?
The canonical SMILES for [2-[[amino-(methoxycarbonylamino)methylidene]amino]-1-(2-bromophenyl)ethyl] methanesulfonate is COC(=O)N/C(N)=N/CC(OS(C)(=O)=O)c1ccccc1Br.
What is the InChIKey of [2-[[amino-(methoxycarbonylamino)methylidene]amino]-1-(2-bromophenyl)ethyl] methanesulfonate?
The InChIKey is SAKQDCOKQQPEBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3O5S/c1-20-12(17)16-11(14)15-7-10(21-22(2,18)19)8-5-3-4-6-9(8)13/h3-6,10H,7H2,1-2H3,(H3,14,15,16,17).
What are the key properties of [2-[[amino-(methoxycarbonylamino)methylidene]amino]-1-(2-bromophenyl)ethyl] methanesulfonate?
[2-[[amino-(methoxycarbonylamino)methylidene]amino]-1-(2-bromophenyl)ethyl] methanesulfonate has a molecular weight of 394.25 g/mol, XLogP of 1.14, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[amino-(methoxycarbonylamino)methylidene]amino]-1-(2-bromophenyl)ethyl] methanesulfonate is sourced from PubChem (CID 88796038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).