N'-(3-bromo-4-fluorophenyl)-4-[2-[(S-ethyl-N-methylsulfonimidoyl)amino]ethylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide

C14H19BrFN7O3S — CID 137306209

IUPACN'-(3-bromo-4-fluorophenyl)-4-[2-[(S-ethyl-N-methylsulfonimidoyl)amino]ethylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
SMILESCCS(=O)(=NC)NCCNc1nonc1/C(=N/c1ccc(F)c(Br)c1)NO
InChIInChI=1S/C14H19BrFN7O3S/c1-3-27(25,17-2)19-7-6-18-13-12(22-26-23-13)14(21-24)20-9-4-5-11(16)10(15)8-9/h4-5,8,24H,3,6-7H2,1-2H3,(H,18,23)(H,20,21)(H,17,19,25)
InChIKeyFPHIIFMLBYXEOQ-UHFFFAOYSA-N
MW464.32 g/mol
LogP2.06
Rot. Bonds8

About N'-(3-bromo-4-fluorophenyl)-4-[2-[(S-ethyl-N-methylsulfonimidoyl)amino]ethylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide

N'-(3-bromo-4-fluorophenyl)-4-[2-[(S-ethyl-N-methylsulfonimidoyl)amino]ethylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide (PubChem CID 137306209) has the molecular formula C14H19BrFN7O3S and a molecular weight of 464.32 g/mol. Its IUPAC name is N'-(3-bromo-4-fluorophenyl)-4-[2-[(S-ethyl-N-methylsulfonimidoyl)amino]ethylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide.

Molecular Properties

Compound NameN'-(3-bromo-4-fluorophenyl)-4-[2-[(S-ethyl-N-methylsulfonimidoyl)amino]ethylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
PubChem CID137306209
Molecular FormulaC14H19BrFN7O3S
Molecular Weight464.32 g/mol
Exact Mass463.04
IUPAC NameN'-(3-bromo-4-fluorophenyl)-4-[2-[(S-ethyl-N-methylsulfonimidoyl)amino]ethylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
SMILESCCS(=O)(=NC)NCCNc1nonc1/C(=N/c1ccc(F)c(Br)c1)NO
InChIInChI=1S/C14H19BrFN7O3S/c1-3-27(25,17-2)19-7-6-18-13-12(22-26-23-13)14(21-24)20-9-4-5-11(16)10(15)8-9/h4-5,8,24H,3,6-7H2,1-2H3,(H,18,23)(H,20,21)(H,17,19,25)
InChIKeyFPHIIFMLBYXEOQ-UHFFFAOYSA-N
XLogP2.06
TPSA137.03 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.32
LogP ≤ 52.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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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Related Compounds

CID 145385734
CID 145385734
2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]ethyl-methylphosphinic acid
CID 137298183
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[[S-methyl-N-(4-methylphenyl)sulfonylsulfonimidoyl]amino]ethylamino]-1,2,5-oxadiazole-3-carboximidamide
CID 137245055
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[3-[hydroxy(dimethyl)silyl]propylamino]-1,2,5-oxadiazole-3-carboximidamide
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N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(2-methylsulfanylethylamino)-1,2,5-oxadiazole-3-carboximidamide
CID 137194234
N'-(3-bromo-4-fluorophenyl)-4-[2-(methanesulfonamido)ethylamino]-1,2,5-oxadiazole-3-carboximidamide
CID 66615469
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CID 145042282
N'-(3-bromo-4-fluorophenyl)-4-[3-[(cyclopropylsulfonimidoyl)amino]propylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
CID 154975733
4-(2-aminooxyethylamino)-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
CID 137298210
4-[2-[amino(methylsulfanyl)amino]ethylamino]-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
CID 145042276
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(2-methylsulfanylethylamino)-1,2,5-oxadiazole-3-carboximidamide;urea
CID 145364839
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[(2-methoxy-3,4-dioxocyclobuten-1-yl)amino]ethylamino]-1,2,5-oxadiazole-3-carboximidamide
CID 155566545

Frequently Asked Questions

What is the IUPAC name of N'-(3-bromo-4-fluorophenyl)-4-[2-[(S-ethyl-N-methylsulfonimidoyl)amino]ethylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide?
The IUPAC name of N'-(3-bromo-4-fluorophenyl)-4-[2-[(S-ethyl-N-methylsulfonimidoyl)amino]ethylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide (CID 137306209) is N'-(3-bromo-4-fluorophenyl)-4-[2-[(S-ethyl-N-methylsulfonimidoyl)amino]ethylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide.
What is the SMILES notation for N'-(3-bromo-4-fluorophenyl)-4-[2-[(S-ethyl-N-methylsulfonimidoyl)amino]ethylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide?
The canonical SMILES for N'-(3-bromo-4-fluorophenyl)-4-[2-[(S-ethyl-N-methylsulfonimidoyl)amino]ethylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide is CCS(=O)(=NC)NCCNc1nonc1/C(=N/c1ccc(F)c(Br)c1)NO.
What is the InChIKey of N'-(3-bromo-4-fluorophenyl)-4-[2-[(S-ethyl-N-methylsulfonimidoyl)amino]ethylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide?
The InChIKey is FPHIIFMLBYXEOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrFN7O3S/c1-3-27(25,17-2)19-7-6-18-13-12(22-26-23-13)14(21-24)20-9-4-5-11(16)10(15)8-9/h4-5,8,24H,3,6-7H2,1-2H3,(H,18,23)(H,20,21)(H,17,19,25).
What are the key properties of N'-(3-bromo-4-fluorophenyl)-4-[2-[(S-ethyl-N-methylsulfonimidoyl)amino]ethylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide?
N'-(3-bromo-4-fluorophenyl)-4-[2-[(S-ethyl-N-methylsulfonimidoyl)amino]ethylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide has a molecular weight of 464.32 g/mol, XLogP of 2.06, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-bromo-4-fluorophenyl)-4-[2-[(S-ethyl-N-methylsulfonimidoyl)amino]ethylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide is sourced from PubChem (CID 137306209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).