[2,5-difluoro-4-[1-(2-oxo-1H-imidazol-3-yl)ethyl]phenyl]methyl-[(4R)-4-methylsulfonio-4-phenylbutyl]azanium

C23H29F2N3OS+2 — CID 145101846

IUPAC[2,5-difluoro-4-[1-(2-oxo-1H-imidazol-3-yl)ethyl]phenyl]methyl-[(4R)-4-methylsulfonio-4-phenylbutyl]azanium
SMILESC[SH+][C@H](CCC[NH2+]Cc1cc(F)c(C(C)n2cc[nH]c2=O)cc1F)c1ccccc1
InChIInChI=1S/C23H27F2N3OS/c1-16(28-12-11-27-23(28)29)19-14-20(24)18(13-21(19)25)15-26-10-6-9-22(30-2)17-7-4-3-5-8-17/h3-5,7-8,11-14,16,22,26H,6,9-10,15H2,1-2H3,(H,27,29)/p+2/t16?,22-/m1/s1
InChIKeyIUAZKMVNHVNDGB-VXNXSFHZSA-P
MW433.57 g/mol
LogP3.09
Rot. Bonds10

About [2,5-difluoro-4-[1-(2-oxo-1H-imidazol-3-yl)ethyl]phenyl]methyl-[(4R)-4-methylsulfonio-4-phenylbutyl]azanium

[2,5-difluoro-4-[1-(2-oxo-1H-imidazol-3-yl)ethyl]phenyl]methyl-[(4R)-4-methylsulfonio-4-phenylbutyl]azanium (PubChem CID 145101846) has the molecular formula C23H29F2N3OS+2 and a molecular weight of 433.57 g/mol. Its IUPAC name is [2,5-difluoro-4-[1-(2-oxo-1H-imidazol-3-yl)ethyl]phenyl]methyl-[(4R)-4-methylsulfonio-4-phenylbutyl]azanium.

Molecular Properties

Compound Name[2,5-difluoro-4-[1-(2-oxo-1H-imidazol-3-yl)ethyl]phenyl]methyl-[(4R)-4-methylsulfonio-4-phenylbutyl]azanium
PubChem CID145101846
Molecular FormulaC23H29F2N3OS+2
Molecular Weight433.57 g/mol
Exact Mass433.20
IUPAC Name[2,5-difluoro-4-[1-(2-oxo-1H-imidazol-3-yl)ethyl]phenyl]methyl-[(4R)-4-methylsulfonio-4-phenylbutyl]azanium
SMILESC[SH+][C@H](CCC[NH2+]Cc1cc(F)c(C(C)n2cc[nH]c2=O)cc1F)c1ccccc1
InChIInChI=1S/C23H27F2N3OS/c1-16(28-12-11-27-23(28)29)19-14-20(24)18(13-21(19)25)15-26-10-6-9-22(30-2)17-7-4-3-5-8-17/h3-5,7-8,11-14,16,22,26H,6,9-10,15H2,1-2H3,(H,27,29)/p+2/t16?,22-/m1/s1
InChIKeyIUAZKMVNHVNDGB-VXNXSFHZSA-P
XLogP3.09
TPSA54.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.57
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2,5-difluoro-4-[1-(2-oxo-1H-imidazol-3-yl)ethyl]phenyl]methyl-[(4R)-4-methylsulfonio-4-phenylbutyl]azanium?
The IUPAC name of [2,5-difluoro-4-[1-(2-oxo-1H-imidazol-3-yl)ethyl]phenyl]methyl-[(4R)-4-methylsulfonio-4-phenylbutyl]azanium (CID 145101846) is [2,5-difluoro-4-[1-(2-oxo-1H-imidazol-3-yl)ethyl]phenyl]methyl-[(4R)-4-methylsulfonio-4-phenylbutyl]azanium.
What is the SMILES notation for [2,5-difluoro-4-[1-(2-oxo-1H-imidazol-3-yl)ethyl]phenyl]methyl-[(4R)-4-methylsulfonio-4-phenylbutyl]azanium?
The canonical SMILES for [2,5-difluoro-4-[1-(2-oxo-1H-imidazol-3-yl)ethyl]phenyl]methyl-[(4R)-4-methylsulfonio-4-phenylbutyl]azanium is C[SH+][C@H](CCC[NH2+]Cc1cc(F)c(C(C)n2cc[nH]c2=O)cc1F)c1ccccc1.
What is the InChIKey of [2,5-difluoro-4-[1-(2-oxo-1H-imidazol-3-yl)ethyl]phenyl]methyl-[(4R)-4-methylsulfonio-4-phenylbutyl]azanium?
The InChIKey is IUAZKMVNHVNDGB-VXNXSFHZSA-P. The full InChI is InChI=1S/C23H27F2N3OS/c1-16(28-12-11-27-23(28)29)19-14-20(24)18(13-21(19)25)15-26-10-6-9-22(30-2)17-7-4-3-5-8-17/h3-5,7-8,11-14,16,22,26H,6,9-10,15H2,1-2H3,(H,27,29)/p+2/t16?,22-/m1/s1.
What are the key properties of [2,5-difluoro-4-[1-(2-oxo-1H-imidazol-3-yl)ethyl]phenyl]methyl-[(4R)-4-methylsulfonio-4-phenylbutyl]azanium?
[2,5-difluoro-4-[1-(2-oxo-1H-imidazol-3-yl)ethyl]phenyl]methyl-[(4R)-4-methylsulfonio-4-phenylbutyl]azanium has a molecular weight of 433.57 g/mol, XLogP of 3.09, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2,5-difluoro-4-[1-(2-oxo-1H-imidazol-3-yl)ethyl]phenyl]methyl-[(4R)-4-methylsulfonio-4-phenylbutyl]azanium is sourced from PubChem (CID 145101846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).