[4-[1-(3-bromo-4-fluorophenyl)-2-[carbamimidoyl(methyl)amino]-2-oxoethyl]phenyl] methanesulfonate

C17H17BrFN3O4S — CID 143463794

IUPAC[4-[1-(3-bromo-4-fluorophenyl)-2-[carbamimidoyl(methyl)amino]-2-oxoethyl]phenyl] methanesulfonate
SMILES[H]/N=C(\N)N(C)C(=O)C(c1ccc(OS(C)(=O)=O)cc1)c1ccc(F)c(Br)c1
InChIInChI=1S/C17H17BrFN3O4S/c1-22(17(20)21)16(23)15(11-5-8-14(19)13(18)9-11)10-3-6-12(7-4-10)26-27(2,24)25/h3-9,15H,1-2H3,(H3,20,21)
InChIKeyZXLMMWVIIQNQHA-UHFFFAOYSA-N
MW458.31 g/mol
LogP2.41
Rot. Bonds5

About [4-[1-(3-bromo-4-fluorophenyl)-2-[carbamimidoyl(methyl)amino]-2-oxoethyl]phenyl] methanesulfonate

[4-[1-(3-bromo-4-fluorophenyl)-2-[carbamimidoyl(methyl)amino]-2-oxoethyl]phenyl] methanesulfonate (PubChem CID 143463794) has the molecular formula C17H17BrFN3O4S and a molecular weight of 458.31 g/mol. Its IUPAC name is [4-[1-(3-bromo-4-fluorophenyl)-2-[carbamimidoyl(methyl)amino]-2-oxoethyl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[4-[1-(3-bromo-4-fluorophenyl)-2-[carbamimidoyl(methyl)amino]-2-oxoethyl]phenyl] methanesulfonate
PubChem CID143463794
Molecular FormulaC17H17BrFN3O4S
Molecular Weight458.31 g/mol
Exact Mass457.01
IUPAC Name[4-[1-(3-bromo-4-fluorophenyl)-2-[carbamimidoyl(methyl)amino]-2-oxoethyl]phenyl] methanesulfonate
SMILES[H]/N=C(\N)N(C)C(=O)C(c1ccc(OS(C)(=O)=O)cc1)c1ccc(F)c(Br)c1
InChIInChI=1S/C17H17BrFN3O4S/c1-22(17(20)21)16(23)15(11-5-8-14(19)13(18)9-11)10-3-6-12(7-4-10)26-27(2,24)25/h3-9,15H,1-2H3,(H3,20,21)
InChIKeyZXLMMWVIIQNQHA-UHFFFAOYSA-N
XLogP2.41
TPSA113.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.31
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of [4-[1-(3-bromo-4-fluorophenyl)-2-[carbamimidoyl(methyl)amino]-2-oxoethyl]phenyl] methanesulfonate?
The IUPAC name of [4-[1-(3-bromo-4-fluorophenyl)-2-[carbamimidoyl(methyl)amino]-2-oxoethyl]phenyl] methanesulfonate (CID 143463794) is [4-[1-(3-bromo-4-fluorophenyl)-2-[carbamimidoyl(methyl)amino]-2-oxoethyl]phenyl] methanesulfonate.
What is the SMILES notation for [4-[1-(3-bromo-4-fluorophenyl)-2-[carbamimidoyl(methyl)amino]-2-oxoethyl]phenyl] methanesulfonate?
The canonical SMILES for [4-[1-(3-bromo-4-fluorophenyl)-2-[carbamimidoyl(methyl)amino]-2-oxoethyl]phenyl] methanesulfonate is [H]/N=C(\N)N(C)C(=O)C(c1ccc(OS(C)(=O)=O)cc1)c1ccc(F)c(Br)c1.
What is the InChIKey of [4-[1-(3-bromo-4-fluorophenyl)-2-[carbamimidoyl(methyl)amino]-2-oxoethyl]phenyl] methanesulfonate?
The InChIKey is ZXLMMWVIIQNQHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrFN3O4S/c1-22(17(20)21)16(23)15(11-5-8-14(19)13(18)9-11)10-3-6-12(7-4-10)26-27(2,24)25/h3-9,15H,1-2H3,(H3,20,21).
What are the key properties of [4-[1-(3-bromo-4-fluorophenyl)-2-[carbamimidoyl(methyl)amino]-2-oxoethyl]phenyl] methanesulfonate?
[4-[1-(3-bromo-4-fluorophenyl)-2-[carbamimidoyl(methyl)amino]-2-oxoethyl]phenyl] methanesulfonate has a molecular weight of 458.31 g/mol, XLogP of 2.41, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-(3-bromo-4-fluorophenyl)-2-[carbamimidoyl(methyl)amino]-2-oxoethyl]phenyl] methanesulfonate is sourced from PubChem (CID 143463794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).