N'-(3-bromo-4-fluorophenyl)-4-(3-methylsulfonylpropylamino)-N-[(4-nitrophenyl)methoxy]-1,2,5-oxadiazole-3-carboximidamide

C20H20BrFN6O6S — CID 155675379

IUPACN'-(3-bromo-4-fluorophenyl)-4-(3-methylsulfonylpropylamino)-N-[(4-nitrophenyl)methoxy]-1,2,5-oxadiazole-3-carboximidamide
SMILESCS(=O)(=O)CCCNc1nonc1/C(=N/c1ccc(F)c(Br)c1)NOCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H20BrFN6O6S/c1-35(31,32)10-2-9-23-19-18(25-34-27-19)20(24-14-5-8-17(22)16(21)11-14)26-33-12-13-3-6-15(7-4-13)28(29)30/h3-8,11H,2,9-10,12H2,1H3,(H,23,27)(H,24,26)
InChIKeyXNQMJYPPOSBEFP-UHFFFAOYSA-N
MW571.39 g/mol
LogP3.53
Rot. Bonds11

About N'-(3-bromo-4-fluorophenyl)-4-(3-methylsulfonylpropylamino)-N-[(4-nitrophenyl)methoxy]-1,2,5-oxadiazole-3-carboximidamide

N'-(3-bromo-4-fluorophenyl)-4-(3-methylsulfonylpropylamino)-N-[(4-nitrophenyl)methoxy]-1,2,5-oxadiazole-3-carboximidamide (PubChem CID 155675379) has the molecular formula C20H20BrFN6O6S and a molecular weight of 571.39 g/mol. Its IUPAC name is N'-(3-bromo-4-fluorophenyl)-4-(3-methylsulfonylpropylamino)-N-[(4-nitrophenyl)methoxy]-1,2,5-oxadiazole-3-carboximidamide.

Molecular Properties

Compound NameN'-(3-bromo-4-fluorophenyl)-4-(3-methylsulfonylpropylamino)-N-[(4-nitrophenyl)methoxy]-1,2,5-oxadiazole-3-carboximidamide
PubChem CID155675379
Molecular FormulaC20H20BrFN6O6S
Molecular Weight571.39 g/mol
Exact Mass570.03
IUPAC NameN'-(3-bromo-4-fluorophenyl)-4-(3-methylsulfonylpropylamino)-N-[(4-nitrophenyl)methoxy]-1,2,5-oxadiazole-3-carboximidamide
SMILESCS(=O)(=O)CCCNc1nonc1/C(=N/c1ccc(F)c(Br)c1)NOCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H20BrFN6O6S/c1-35(31,32)10-2-9-23-19-18(25-34-27-19)20(24-14-5-8-17(22)16(21)11-14)26-33-12-13-3-6-15(7-4-13)28(29)30/h3-8,11H,2,9-10,12H2,1H3,(H,23,27)(H,24,26)
InChIKeyXNQMJYPPOSBEFP-UHFFFAOYSA-N
XLogP3.53
TPSA161.85 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.39
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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': 'nitro_group', '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'-(3-bromo-4-fluorophenyl)-4-(3-methylsulfonylpropylamino)-N-[(4-nitrophenyl)methoxy]-1,2,5-oxadiazole-3-carboximidamide?
The IUPAC name of N'-(3-bromo-4-fluorophenyl)-4-(3-methylsulfonylpropylamino)-N-[(4-nitrophenyl)methoxy]-1,2,5-oxadiazole-3-carboximidamide (CID 155675379) is N'-(3-bromo-4-fluorophenyl)-4-(3-methylsulfonylpropylamino)-N-[(4-nitrophenyl)methoxy]-1,2,5-oxadiazole-3-carboximidamide.
What is the SMILES notation for N'-(3-bromo-4-fluorophenyl)-4-(3-methylsulfonylpropylamino)-N-[(4-nitrophenyl)methoxy]-1,2,5-oxadiazole-3-carboximidamide?
The canonical SMILES for N'-(3-bromo-4-fluorophenyl)-4-(3-methylsulfonylpropylamino)-N-[(4-nitrophenyl)methoxy]-1,2,5-oxadiazole-3-carboximidamide is CS(=O)(=O)CCCNc1nonc1/C(=N/c1ccc(F)c(Br)c1)NOCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N'-(3-bromo-4-fluorophenyl)-4-(3-methylsulfonylpropylamino)-N-[(4-nitrophenyl)methoxy]-1,2,5-oxadiazole-3-carboximidamide?
The InChIKey is XNQMJYPPOSBEFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrFN6O6S/c1-35(31,32)10-2-9-23-19-18(25-34-27-19)20(24-14-5-8-17(22)16(21)11-14)26-33-12-13-3-6-15(7-4-13)28(29)30/h3-8,11H,2,9-10,12H2,1H3,(H,23,27)(H,24,26).
What are the key properties of N'-(3-bromo-4-fluorophenyl)-4-(3-methylsulfonylpropylamino)-N-[(4-nitrophenyl)methoxy]-1,2,5-oxadiazole-3-carboximidamide?
N'-(3-bromo-4-fluorophenyl)-4-(3-methylsulfonylpropylamino)-N-[(4-nitrophenyl)methoxy]-1,2,5-oxadiazole-3-carboximidamide has a molecular weight of 571.39 g/mol, XLogP of 3.53, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-bromo-4-fluorophenyl)-4-(3-methylsulfonylpropylamino)-N-[(4-nitrophenyl)methoxy]-1,2,5-oxadiazole-3-carboximidamide is sourced from PubChem (CID 155675379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).